Molecule SMILES: CN(C=O)C1CC=CC1
Rotational constants A, B, C (GHz): 2.86095, 1.16407, 1.04822
Dipole moment mu (Debye): 4.0369
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1241.4161
Zero-point vibrational energy (Hartree): 0.171569
Internal energy at 0 K (Hartree): -403.180948
Internal energy at 298.15 K (Hartree): -403.171931
Enthalpy at 298.15 K (Hartree): -403.170987
Free energy at 298.15 K (Hartree): -403.215802
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1946.596296409
Atomization energy at 298.15 K (kcal/mol): -1958.713495199
Atomization enthalpy at 298.15 K (kcal/mol): -1969.975399222
Atomization free energy at 298.15 K (kcal/mol): -1812.219009113