Molecule SMILES: O=C1CC=CCC2NC12
Rotational constants A, B, C (GHz): 2.23752, 1.81121, 1.25726
Dipole moment mu (Debye): 3.0448
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1042.3061
Zero-point vibrational energy (Hartree): 0.149778
Internal energy at 0 K (Hartree): -401.948814
Internal energy at 298.15 K (Hartree): -401.941172
Enthalpy at 298.15 K (Hartree): -401.940228
Free energy at 298.15 K (Hartree): -401.981149
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1801.2727421171
Atomization energy at 298.15 K (kcal/mol): -1812.4756602941
Atomization enthalpy at 298.15 K (kcal/mol): -1822.551572307
Atomization free energy at 298.15 K (kcal/mol): -1678.685721422