Molecule SMILES: C1CC2(C1)C(=NO)CO2
Rotational constants A, B, C (GHz): 2.76352, 1.29639, 1.03261
Dipole moment mu (Debye): 1.0458
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1192.1713
Zero-point vibrational energy (Hartree): 0.146558
Internal energy at 0 K (Hartree): -439.011116
Internal energy at 298.15 K (Hartree): -439.002609
Enthalpy at 298.15 K (Hartree): -439.001664
Free energy at 298.15 K (Hartree): -439.044573
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1703.691955072
Atomization energy at 298.15 K (kcal/mol): -1714.351450455
Atomization enthalpy at 298.15 K (kcal/mol): -1724.426734959
Atomization free energy at 298.15 K (kcal/mol): -1581.552975803