Molecule SMILES: O=C1CCC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.29359, 1.20191, 0.99524
Dipole moment mu (Debye): 3.6306
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1203.1641
Zero-point vibrational energy (Hartree): 0.149492
Internal energy at 0 K (Hartree): -439.106894
Internal energy at 298.15 K (Hartree): -439.098984
Enthalpy at 298.15 K (Hartree): -439.09804
Free energy at 298.15 K (Hartree): -439.13997
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1763.7935120741
Atomization energy at 298.15 K (kcal/mol): -1774.82763033
Atomization enthalpy at 298.15 K (kcal/mol): -1784.9035423431
Atomization free energy at 298.15 K (kcal/mol): -1641.415451876