Molecule SMILES: OC1CC2(C1)CN=CO2
Rotational constants A, B, C (GHz): 4.69875, 1.02586, 0.97775
Dipole moment mu (Debye): 1.3045
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1222.3785
Zero-point vibrational energy (Hartree): 0.148385
Internal energy at 0 K (Hartree): -439.086685
Internal energy at 298.15 K (Hartree): -439.078741
Enthalpy at 298.15 K (Hartree): -439.077796
Free energy at 298.15 K (Hartree): -439.119716
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1751.1121826931
Atomization energy at 298.15 K (kcal/mol): -1762.1249656431
Atomization enthalpy at 298.15 K (kcal/mol): -1772.200250147
Atomization free energy at 298.15 K (kcal/mol): -1628.70588459