Molecule SMILES: O=C1NC2CC12C1CC1
Rotational constants A, B, C (GHz): 2.7295, 1.50572, 1.19197
Dipole moment mu (Debye): 3.4086
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1083.7417
Zero-point vibrational energy (Hartree): 0.14842
Internal energy at 0 K (Hartree): -401.927733
Internal energy at 298.15 K (Hartree): -401.919843
Enthalpy at 298.15 K (Hartree): -401.918899
Free energy at 298.15 K (Hartree): -401.960576
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1788.044224888
Atomization energy at 298.15 K (kcal/mol): -1799.091520833
Atomization enthalpy at 298.15 K (kcal/mol): -1809.167432846
Atomization free energy at 298.15 K (kcal/mol): -1665.775978765