Molecule SMILES: O=C1NC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.57368, 1.82184, 1.27651
Dipole moment mu (Debye): 2.7943
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 971.8029
Zero-point vibrational energy (Hartree): 0.127773
Internal energy at 0 K (Hartree): -437.955581
Internal energy at 298.15 K (Hartree): -437.948813
Enthalpy at 298.15 K (Hartree): -437.947869
Free energy at 298.15 K (Hartree): -437.986784
Heat capacity at 298.15 K (cal/mol K): 26.928
Atomization energy at 0 K (kcal/mol): -1669.185862671
Atomization energy at 298.15 K (kcal/mol): -1679.159490717
Atomization enthalpy at 298.15 K (kcal/mol): -1688.04941072
Atomization free energy at 298.15 K (kcal/mol): -1559.003439888