Molecule SMILES: NC(=O)C1C2OCC12O
Rotational constants A, B, C (GHz): 2.65225, 1.45544, 1.11996
Dipole moment mu (Debye): 2.014
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1076.386
Zero-point vibrational energy (Hartree): 0.123762
Internal energy at 0 K (Hartree): -475.000121
Internal energy at 298.15 K (Hartree): -474.991818
Enthalpy at 298.15 K (Hartree): -474.990874
Free energy at 298.15 K (Hartree): -475.033276
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1560.459260768
Atomization energy at 298.15 K (kcal/mol): -1569.46903499
Atomization enthalpy at 298.15 K (kcal/mol): -1578.358954993
Atomization free energy at 298.15 K (kcal/mol): -1451.245711881