Molecule SMILES: N=C(CC1CO1)OC=O
Rotational constants A, B, C (GHz): 2.19129, 1.2376, 0.85678
Dipole moment mu (Debye): 3.8932
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1306.1492
Zero-point vibrational energy (Hartree): 0.122575
Internal energy at 0 K (Hartree): -475.018498
Internal energy at 298.15 K (Hartree): -475.009612
Enthalpy at 298.15 K (Hartree): -475.008668
Free energy at 298.15 K (Hartree): -475.05342
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1571.9909936611
Atomization energy at 298.15 K (kcal/mol): -1580.634930136
Atomization enthalpy at 298.15 K (kcal/mol): -1589.5248501391
Atomization free energy at 298.15 K (kcal/mol): -1463.886253177