Molecule SMILES: C1C2C=CC(C12)N1CC1
Rotational constants A, B, C (GHz): 3.83236, 1.20736, 1.01898
Dipole moment mu (Debye): 0.9451
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1213.6401
Zero-point vibrational energy (Hartree): 0.172523
Internal energy at 0 K (Hartree): -365.971125
Internal energy at 298.15 K (Hartree): -365.963481
Enthalpy at 298.15 K (Hartree): -365.962537
Free energy at 298.15 K (Hartree): -366.003423
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1951.606328265
Atomization energy at 298.15 K (kcal/mol): -1964.5857244211
Atomization enthalpy at 298.15 K (kcal/mol): -1975.847628444
Atomization free energy at 298.15 K (kcal/mol): -1815.8811516371