Molecule SMILES: CN1CC2(O)CC12C=O
Rotational constants A, B, C (GHz): 2.24794, 1.64567, 1.15569
Dipole moment mu (Debye): 2.7481
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1100.3749
Zero-point vibrational energy (Hartree): 0.145137
Internal energy at 0 K (Hartree): -439.043548
Internal energy at 298.15 K (Hartree): -439.034491
Enthalpy at 298.15 K (Hartree): -439.033547
Free energy at 298.15 K (Hartree): -439.077334
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1724.04332696
Atomization energy at 298.15 K (kcal/mol): -1734.357692393
Atomization enthalpy at 298.15 K (kcal/mol): -1744.433604406
Atomization free energy at 298.15 K (kcal/mol): -1602.110798152