Molecule SMILES: CC12CCCC=CC1N2
Rotational constants A, B, C (GHz): 2.59728, 1.48987, 1.12698
Dipole moment mu (Debye): 1.9055
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1178.2265
Zero-point vibrational energy (Hartree): 0.196651
Internal energy at 0 K (Hartree): -367.206592
Internal energy at 298.15 K (Hartree): -367.198136
Enthalpy at 298.15 K (Hartree): -367.197192
Free energy at 298.15 K (Hartree): -367.239303
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -2099.0213700541
Atomization energy at 298.15 K (kcal/mol): -2113.2683343901
Atomization enthalpy at 298.15 K (kcal/mol): -2125.716230423
Atomization free energy at 298.15 K (kcal/mol): -1950.1843928711