Molecule SMILES: CCC12CC1C1CN1C2
Rotational constants A, B, C (GHz): 3.62907, 1.20999, 1.08322
Dipole moment mu (Debye): 1.4867
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1220.9191
Zero-point vibrational energy (Hartree): 0.195798
Internal energy at 0 K (Hartree): -367.181004
Internal energy at 298.15 K (Hartree): -367.172737
Enthalpy at 298.15 K (Hartree): -367.171792
Free energy at 298.15 K (Hartree): -367.213595
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -2082.964669762
Atomization energy at 298.15 K (kcal/mol): -2097.3302332991
Atomization enthalpy at 298.15 K (kcal/mol): -2109.777501823
Atomization free energy at 298.15 K (kcal/mol): -1934.0523914991