Molecule SMILES: O=C1NC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.61717, 2.15425, 1.48041
Dipole moment mu (Debye): 2.1987
Isotropic polarizability alpha (Bohr^3): 58.91
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 794.5805
Zero-point vibrational energy (Hartree): 0.097769
Internal energy at 0 K (Hartree): -398.668371
Internal energy at 298.15 K (Hartree): -398.662261
Enthalpy at 298.15 K (Hartree): -398.661317
Free energy at 298.15 K (Hartree): -398.69866
Heat capacity at 298.15 K (cal/mol K): 23.519
Atomization energy at 0 K (kcal/mol): -1393.149673643
Atomization energy at 298.15 K (kcal/mol): -1400.86991687
Atomization enthalpy at 298.15 K (kcal/mol): -1407.981476367
Atomization free energy at 298.15 K (kcal/mol): -1304.891787811