Molecule SMILES: O=C1NC2CC12
Rotational constants A, B, C (GHz): 8.48055, 3.58211, 2.96781
Dipole moment mu (Debye): 3.7175
Isotropic polarizability alpha (Bohr^3): 46.67
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 453.1664
Zero-point vibrational energy (Hartree): 0.086125
Internal energy at 0 K (Hartree): -285.279236
Internal energy at 298.15 K (Hartree): -285.27448
Enthalpy at 298.15 K (Hartree): -285.273536
Free energy at 298.15 K (Hartree): -285.307131
Heat capacity at 298.15 K (cal/mol K): 17.968
Atomization energy at 0 K (kcal/mol): -1093.335913587
Atomization energy at 298.15 K (kcal/mol): -1100.128071003
Atomization enthalpy at 298.15 K (kcal/mol): -1106.054893508
Atomization free energy at 298.15 K (kcal/mol): -1022.086031691