Molecule SMILES: O=CNC1COC(=O)C1
Rotational constants A, B, C (GHz): 4.35302, 0.91365, 0.85399
Dipole moment mu (Debye): 0.9996
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1319.4485
Zero-point vibrational energy (Hartree): 0.12515
Internal energy at 0 K (Hartree): -475.091767
Internal energy at 298.15 K (Hartree): -475.083535
Enthalpy at 298.15 K (Hartree): -475.082591
Free energy at 298.15 K (Hartree): -475.126298
Heat capacity at 298.15 K (cal/mol K): 29.293
Atomization energy at 0 K (kcal/mol): -1617.9679505821
Atomization energy at 298.15 K (kcal/mol): -1627.022277943
Atomization enthalpy at 298.15 K (kcal/mol): -1635.912197946
Atomization free energy at 298.15 K (kcal/mol): -1509.6178540791