Molecule SMILES: N=C1CC2CC(CO1)O2
Rotational constants A, B, C (GHz): 2.86868, 1.70252, 1.3457
Dipole moment mu (Debye): 2.9963
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 983.1469
Zero-point vibrational energy (Hartree): 0.149974
Internal energy at 0 K (Hartree): -439.078045
Internal energy at 298.15 K (Hartree): -439.070783
Enthalpy at 298.15 K (Hartree): -439.069838
Free energy at 298.15 K (Hartree): -439.109884
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1745.690504933
Atomization energy at 298.15 K (kcal/mol): -1757.1312490211
Atomization enthalpy at 298.15 K (kcal/mol): -1767.206533525
Atomization free energy at 298.15 K (kcal/mol): -1622.5362161021