Molecule SMILES: CC1(NC1C=O)C1CN1
Rotational constants A, B, C (GHz): 3.28272, 1.0059, 0.90197
Dipole moment mu (Debye): 3.1851
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1334.8219
Zero-point vibrational energy (Hartree): 0.158047
Internal energy at 0 K (Hartree): -419.159306
Internal energy at 298.15 K (Hartree): -419.150148
Enthalpy at 298.15 K (Hartree): -419.149204
Free energy at 298.15 K (Hartree): -419.193516
Heat capacity at 298.15 K (cal/mol K): 33.74
Atomization energy at 0 K (kcal/mol): -1784.4115752871
Atomization energy at 298.15 K (kcal/mol): -1795.551115055
Atomization enthalpy at 298.15 K (kcal/mol): -1806.220023073
Atomization free energy at 298.15 K (kcal/mol): -1656.007546162