Molecule SMILES: OCC1C2CC1(N2)C=O
Rotational constants A, B, C (GHz): 2.19029, 1.69078, 1.14061
Dipole moment mu (Debye): 2.6451
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1090.1672
Zero-point vibrational energy (Hartree): 0.148174
Internal energy at 0 K (Hartree): -439.011594
Internal energy at 298.15 K (Hartree): -439.003526
Enthalpy at 298.15 K (Hartree): -439.002582
Free energy at 298.15 K (Hartree): -439.044303
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1703.9919043741
Atomization energy at 298.15 K (kcal/mol): -1714.9268762081
Atomization enthalpy at 298.15 K (kcal/mol): -1725.002788221
Atomization free energy at 298.15 K (kcal/mol): -1581.3835483731