Molecule SMILES: CCC12NC1(C)CC=C2
Rotational constants A, B, C (GHz): 2.48487, 1.48575, 1.10012
Dipole moment mu (Debye): 1.3678
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1210.8405
Zero-point vibrational energy (Hartree): 0.194305
Internal energy at 0 K (Hartree): -367.213868
Internal energy at 298.15 K (Hartree): -367.204735
Enthalpy at 298.15 K (Hartree): -367.203791
Free energy at 298.15 K (Hartree): -367.247346
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -2103.587125538
Atomization energy at 298.15 K (kcal/mol): -2117.4092662811
Atomization enthalpy at 298.15 K (kcal/mol): -2129.857162314
Atomization free energy at 298.15 K (kcal/mol): -1955.231447758