Molecule SMILES: CC1CC=CC2NC12C
Rotational constants A, B, C (GHz): 2.23469, 1.81127, 1.1944
Dipole moment mu (Debye): 1.4338
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1127.3664
Zero-point vibrational energy (Hartree): 0.195517
Internal energy at 0 K (Hartree): -367.213875
Internal energy at 298.15 K (Hartree): -367.205198
Enthalpy at 298.15 K (Hartree): -367.204254
Free energy at 298.15 K (Hartree): -367.246501
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -2103.591518101
Atomization energy at 298.15 K (kcal/mol): -2117.6998029481
Atomization enthalpy at 298.15 K (kcal/mol): -2130.147698981
Atomization free energy at 298.15 K (kcal/mol): -1954.7012026531