Molecule SMILES: OC1CC(=O)C2(CN2)C1
Rotational constants A, B, C (GHz): 2.8881, 1.33763, 1.01084
Dipole moment mu (Debye): 2.6436
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1167.9567
Zero-point vibrational energy (Hartree): 0.148155
Internal energy at 0 K (Hartree): -439.090254
Internal energy at 298.15 K (Hartree): -439.082015
Enthalpy at 298.15 K (Hartree): -439.081071
Free energy at 298.15 K (Hartree): -439.123095
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1753.3517623141
Atomization energy at 298.15 K (kcal/mol): -1764.1794301091
Atomization enthalpy at 298.15 K (kcal/mol): -1774.255342122
Atomization free energy at 298.15 K (kcal/mol): -1630.826237501