Molecule SMILES: CC12CCC=C1C1NC21
Rotational constants A, B, C (GHz): 3.00484, 1.65568, 1.3247
Dipole moment mu (Debye): 2.0234
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1027.9998
Zero-point vibrational energy (Hartree): 0.172464
Internal energy at 0 K (Hartree): -365.955418
Internal energy at 298.15 K (Hartree): -365.947836
Enthalpy at 298.15 K (Hartree): -365.946892
Free energy at 298.15 K (Hartree): -365.986813
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1941.7500444021
Atomization energy at 298.15 K (kcal/mol): -1954.7683461161
Atomization enthalpy at 298.15 K (kcal/mol): -1966.030250139
Atomization free energy at 298.15 K (kcal/mol): -1805.4582271471