Molecule SMILES: CC12CC1C1NC(=O)C21
Rotational constants A, B, C (GHz): 2.99525, 1.50567, 1.28572
Dipole moment mu (Debye): 3.7318
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1037.399
Zero-point vibrational energy (Hartree): 0.148289
Internal energy at 0 K (Hartree): -401.932714
Internal energy at 298.15 K (Hartree): -401.925043
Enthalpy at 298.15 K (Hartree): -401.924098
Free energy at 298.15 K (Hartree): -401.964586
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1791.169847217
Atomization energy at 298.15 K (kcal/mol): -1802.3545676331
Atomization enthalpy at 298.15 K (kcal/mol): -1812.429852137
Atomization free energy at 298.15 K (kcal/mol): -1668.2922898551