Molecule SMILES: ON=C1CC2C3CC1N23
Rotational constants A, B, C (GHz): 4.04609, 1.30927, 1.1535
Dipole moment mu (Debye): 1.6099
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1063.8961
Zero-point vibrational energy (Hartree): 0.137876
Internal energy at 0 K (Hartree): -417.932905
Internal energy at 298.15 K (Hartree): -417.925836
Enthalpy at 298.15 K (Hartree): -417.924892
Free energy at 298.15 K (Hartree): -417.96434
Heat capacity at 298.15 K (cal/mol K): 28.365
Atomization energy at 0 K (kcal/mol): -1642.685530092
Atomization energy at 298.15 K (kcal/mol): -1653.358830673
Atomization enthalpy at 298.15 K (kcal/mol): -1662.841746681
Atomization free energy at 298.15 K (kcal/mol): -1525.911125264