Molecule SMILES: CC1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.2379, 2.14919, 1.49214
Dipole moment mu (Debye): 1.3546
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 895.1159
Zero-point vibrational energy (Hartree): 0.167939
Internal energy at 0 K (Hartree): -327.920378
Internal energy at 298.15 K (Hartree): -327.913191
Enthalpy at 298.15 K (Hartree): -327.912247
Free energy at 298.15 K (Hartree): -327.951389
Heat capacity at 298.15 K (cal/mol K): 28.761
Atomization energy at 0 K (kcal/mol): -1823.6101799901
Atomization energy at 298.15 K (kcal/mol): -1835.9871675061
Atomization enthalpy at 298.15 K (kcal/mol): -1846.656703033
Atomization free energy at 298.15 K (kcal/mol): -1696.2045176841