Molecule SMILES: CCCC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.14703, 0.91997, 0.83951
Dipole moment mu (Debye): 1.5384
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1480.932
Zero-point vibrational energy (Hartree): 0.195041
Internal energy at 0 K (Hartree): -367.203958
Internal energy at 298.15 K (Hartree): -367.195051
Enthalpy at 298.15 K (Hartree): -367.194106
Free energy at 298.15 K (Hartree): -367.237791
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -2097.368511348
Atomization energy at 298.15 K (kcal/mol): -2111.332469125
Atomization enthalpy at 298.15 K (kcal/mol): -2123.779737649
Atomization free energy at 298.15 K (kcal/mol): -1949.2355992631