Molecule SMILES: CC12CC(=O)N3CC1C23
Rotational constants A, B, C (GHz): 3.06856, 1.68802, 1.29068
Dipole moment mu (Debye): 4.0883
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 999.6158
Zero-point vibrational energy (Hartree): 0.148557
Internal energy at 0 K (Hartree): -401.932962
Internal energy at 298.15 K (Hartree): -401.925617
Enthalpy at 298.15 K (Hartree): -401.924672
Free energy at 298.15 K (Hartree): -401.964509
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1791.325469449
Atomization energy at 298.15 K (kcal/mol): -1802.714757799
Atomization enthalpy at 298.15 K (kcal/mol): -1812.790042303
Atomization free energy at 298.15 K (kcal/mol): -1668.2439716621