Molecule SMILES: CCCC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.16238, 0.92876, 0.84588
Dipole moment mu (Debye): 1.5011
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1462.6339
Zero-point vibrational energy (Hartree): 0.195245
Internal energy at 0 K (Hartree): -367.207594
Internal energy at 298.15 K (Hartree): -367.198706
Enthalpy at 298.15 K (Hartree): -367.197762
Free energy at 298.15 K (Hartree): -367.241467
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -2099.650134072
Atomization energy at 298.15 K (kcal/mol): -2113.6260145201
Atomization enthalpy at 298.15 K (kcal/mol): -2126.073910553
Atomization free energy at 298.15 K (kcal/mol): -1951.5423223471