Molecule SMILES: C1NC11CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.23112, 1.43508, 1.22651
Dipole moment mu (Debye): 1.3772
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1083.5045
Zero-point vibrational energy (Hartree): 0.173996
Internal energy at 0 K (Hartree): -365.990158
Internal energy at 298.15 K (Hartree): -365.982759
Enthalpy at 298.15 K (Hartree): -365.981815
Free energy at 298.15 K (Hartree): -366.021761
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1963.549707062
Atomization energy at 298.15 K (kcal/mol): -1976.682842923
Atomization enthalpy at 298.15 K (kcal/mol): -1987.944746946
Atomization free energy at 298.15 K (kcal/mol): -1827.388411679