Molecule SMILES: CC1C2NC2(C)C=C1C
Rotational constants A, B, C (GHz): 2.68516, 1.42547, 1.05661
Dipole moment mu (Debye): 1.4272
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1236.433
Zero-point vibrational energy (Hartree): 0.193835
Internal energy at 0 K (Hartree): -367.213602
Internal energy at 298.15 K (Hartree): -367.204331
Enthalpy at 298.15 K (Hartree): -367.203386
Free energy at 298.15 K (Hartree): -367.246853
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -2103.420208144
Atomization energy at 298.15 K (kcal/mol): -2117.1557526451
Atomization enthalpy at 298.15 K (kcal/mol): -2129.603021169
Atomization free energy at 298.15 K (kcal/mol): -1954.922085821