Molecule SMILES: CC1C2C3N1C3(C)C2C
Rotational constants A, B, C (GHz): 2.5375, 1.57938, 1.20946
Dipole moment mu (Debye): 1.5604
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1151.8681
Zero-point vibrational energy (Hartree): 0.193577
Internal energy at 0 K (Hartree): -367.162676
Internal energy at 298.15 K (Hartree): -367.153748
Enthalpy at 298.15 K (Hartree): -367.152804
Free energy at 298.15 K (Hartree): -367.195508
Heat capacity at 298.15 K (cal/mol K): 35.067
Atomization energy at 0 K (kcal/mol): -2071.46368481
Atomization energy at 298.15 K (kcal/mol): -2085.4144648981
Atomization enthalpy at 298.15 K (kcal/mol): -2097.862360931
Atomization free energy at 298.15 K (kcal/mol): -1922.7026362161