Molecule SMILES: CC1C=C(C)C2NC12C
Rotational constants A, B, C (GHz): 2.47429, 1.45965, 1.11113
Dipole moment mu (Debye): 1.5487
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1220.6476
Zero-point vibrational energy (Hartree): 0.193811
Internal energy at 0 K (Hartree): -367.213884
Internal energy at 298.15 K (Hartree): -367.204573
Enthalpy at 298.15 K (Hartree): -367.203629
Free energy at 298.15 K (Hartree): -367.247202
Heat capacity at 298.15 K (cal/mol K): 36.135
Atomization energy at 0 K (kcal/mol): -2103.5971656821
Atomization energy at 298.15 K (kcal/mol): -2117.3076098231
Atomization enthalpy at 298.15 K (kcal/mol): -2129.755505856
Atomization free energy at 298.15 K (kcal/mol): -1955.1410864621