Molecule SMILES: C1CC2C3C4C(C1)C2N34
Rotational constants A, B, C (GHz): 3.02011, 1.94993, 1.57442
Dipole moment mu (Debye): 1.9836
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 917.3584
Zero-point vibrational energy (Hartree): 0.175904
Internal energy at 0 K (Hartree): -365.976701
Internal energy at 298.15 K (Hartree): -365.970417
Enthalpy at 298.15 K (Hartree): -365.969473
Free energy at 298.15 K (Hartree): -366.006931
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1955.1053184491
Atomization energy at 298.15 K (kcal/mol): -1968.9381268451
Atomization enthalpy at 298.15 K (kcal/mol): -1980.200030868
Atomization free energy at 298.15 K (kcal/mol): -1818.0824532091