Molecule SMILES: NC1C(OC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.89075, 1.25877, 1.02702
Dipole moment mu (Debye): 3.2391
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1163.9579
Zero-point vibrational energy (Hartree): 0.124206
Internal energy at 0 K (Hartree): -475.01014
Internal energy at 298.15 K (Hartree): -475.001781
Enthalpy at 298.15 K (Hartree): -475.000837
Free energy at 298.15 K (Hartree): -475.043805
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1566.746273439
Atomization energy at 298.15 K (kcal/mol): -1575.720907157
Atomization enthalpy at 298.15 K (kcal/mol): -1584.61082716
Atomization free energy at 298.15 K (kcal/mol): -1457.852754142