Molecule SMILES: CC12C=CCC1C1NC21
Rotational constants A, B, C (GHz): 2.24858, 2.07022, 1.5328
Dipole moment mu (Debye): 1.5314
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 973.7971
Zero-point vibrational energy (Hartree): 0.172627
Internal energy at 0 K (Hartree): -365.977646
Internal energy at 298.15 K (Hartree): -365.970137
Enthalpy at 298.15 K (Hartree): -365.969193
Free energy at 298.15 K (Hartree): -366.00902
Heat capacity at 298.15 K (cal/mol K): 31.039
Atomization energy at 0 K (kcal/mol): -1955.6983144541
Atomization energy at 298.15 K (kcal/mol): -1968.7624243251
Atomization enthalpy at 298.15 K (kcal/mol): -1980.024328348
Atomization free energy at 298.15 K (kcal/mol): -1819.3933195101