Molecule SMILES: CC1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.81572, 1.85586, 1.45571
Dipole moment mu (Debye): 0.5249
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 914.4933
Zero-point vibrational energy (Hartree): 0.167228
Internal energy at 0 K (Hartree): -365.037723
Internal energy at 298.15 K (Hartree): -365.030421
Enthalpy at 298.15 K (Hartree): -365.029477
Free energy at 298.15 K (Hartree): -365.069062
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1760.5693708321
Atomization energy at 298.15 K (kcal/mol): -1772.873567304
Atomization enthalpy at 298.15 K (kcal/mol): -1783.543102831
Atomization free energy at 298.15 K (kcal/mol): -1633.113507806