Molecule SMILES: CC1=CC2CC2C2NC12
Rotational constants A, B, C (GHz): 2.73285, 1.67456, 1.20681
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1084.787
Zero-point vibrational energy (Hartree): 0.173534
Internal energy at 0 K (Hartree): -365.994775
Internal energy at 298.15 K (Hartree): -365.987145
Enthalpy at 298.15 K (Hartree): -365.9862
Free energy at 298.15 K (Hartree): -366.026505
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1966.4469161151
Atomization energy at 298.15 K (kcal/mol): -1979.4350973971
Atomization enthalpy at 298.15 K (kcal/mol): -1990.696373911
Atomization free energy at 298.15 K (kcal/mol): -1830.3653143751