Molecule SMILES: O=C1C2CC1C(=O)NC2
Rotational constants A, B, C (GHz): 2.5202, 1.68817, 1.42712
Dipole moment mu (Debye): 4.4744
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 957.6107
Zero-point vibrational energy (Hartree): 0.126843
Internal energy at 0 K (Hartree): -437.931683
Internal energy at 298.15 K (Hartree): -437.924547
Enthalpy at 298.15 K (Hartree): -437.923603
Free energy at 298.15 K (Hartree): -437.963341
Heat capacity at 298.15 K (cal/mol K): 27.709
Atomization energy at 0 K (kcal/mol): -1654.1896525891
Atomization energy at 298.15 K (kcal/mol): -1663.9323573231
Atomization enthalpy at 298.15 K (kcal/mol): -1672.822277326
Atomization free energy at 298.15 K (kcal/mol): -1544.2927464011