Molecule SMILES: CC1CC(NC=O)C=C1
Rotational constants A, B, C (GHz): 4.28354, 0.83608, 0.77495
Dipole moment mu (Debye): 3.7225
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1519.3819
Zero-point vibrational energy (Hartree): 0.171603
Internal energy at 0 K (Hartree): -403.193037
Internal energy at 298.15 K (Hartree): -403.183967
Enthalpy at 298.15 K (Hartree): -403.183023
Free energy at 298.15 K (Hartree): -403.227854
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -1954.18225271
Atomization energy at 298.15 K (kcal/mol): -1966.2661935231
Atomization enthalpy at 298.15 K (kcal/mol): -1977.528097546
Atomization free energy at 298.15 K (kcal/mol): -1819.781747581