Molecule SMILES: O=C1NC=CC1N1CC1
Rotational constants A, B, C (GHz): 3.08521, 1.4425, 1.03248
Dipole moment mu (Debye): 2.7924
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1126.3148
Zero-point vibrational energy (Hartree): 0.136749
Internal energy at 0 K (Hartree): -418.008871
Internal energy at 298.15 K (Hartree): -418.000935
Enthalpy at 298.15 K (Hartree): -417.999991
Free energy at 298.15 K (Hartree): -418.041797
Heat capacity at 298.15 K (cal/mol K): 29.956
Atomization energy at 0 K (kcal/mol): -1690.354878786
Atomization energy at 298.15 K (kcal/mol): -1700.484129064
Atomization enthalpy at 298.15 K (kcal/mol): -1709.967045072
Atomization free energy at 298.15 K (kcal/mol): -1574.516089877