Molecule SMILES: CCCC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.26309, 0.91922, 0.88055
Dipole moment mu (Debye): 1.8192
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1437.5371
Zero-point vibrational energy (Hartree): 0.195668
Internal energy at 0 K (Hartree): -367.159951
Internal energy at 298.15 K (Hartree): -367.151506
Enthalpy at 298.15 K (Hartree): -367.150562
Free energy at 298.15 K (Hartree): -367.19362
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -2069.753722785
Atomization energy at 298.15 K (kcal/mol): -2084.0075897201
Atomization enthalpy at 298.15 K (kcal/mol): -2096.455485753
Atomization free energy at 298.15 K (kcal/mol): -1921.5178992241