Molecule SMILES: CCN1CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.68093, 1.43932, 1.11687
Dipole moment mu (Debye): 3.9058
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1133.324
Zero-point vibrational energy (Hartree): 0.148279
Internal energy at 0 K (Hartree): -439.106083
Internal energy at 298.15 K (Hartree): -439.097776
Enthalpy at 298.15 K (Hartree): -439.096831
Free energy at 298.15 K (Hartree): -439.139648
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1763.2846022751
Atomization energy at 298.15 K (kcal/mol): -1774.0695994581
Atomization enthalpy at 298.15 K (kcal/mol): -1784.144883962
Atomization free energy at 298.15 K (kcal/mol): -1641.213393978