Molecule SMILES: CC1=CCCC2NC12C
Rotational constants A, B, C (GHz): 2.14594, 1.76434, 1.1955
Dipole moment mu (Debye): 1.5159
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1150.1177
Zero-point vibrational energy (Hartree): 0.195375
Internal energy at 0 K (Hartree): -367.21468
Internal energy at 298.15 K (Hartree): -367.205844
Enthalpy at 298.15 K (Hartree): -367.2049
Free energy at 298.15 K (Hartree): -367.247558
Heat capacity at 298.15 K (cal/mol K): 34.926
Atomization energy at 0 K (kcal/mol): -2104.096662846
Atomization energy at 298.15 K (kcal/mol): -2118.1051737621
Atomization enthalpy at 298.15 K (kcal/mol): -2130.553069795
Atomization free energy at 298.15 K (kcal/mol): -1955.3644796661