Molecule SMILES: C1C2CC1C1=NON=C21
Rotational constants A, B, C (GHz): 4.08372, 1.63207, 1.41616
Dipole moment mu (Debye): 5.1427
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 897.8615
Zero-point vibrational energy (Hartree): 0.115907
Internal energy at 0 K (Hartree): -416.728864
Internal energy at 298.15 K (Hartree): -416.723087
Enthalpy at 298.15 K (Hartree): -416.722143
Free energy at 298.15 K (Hartree): -416.758865
Heat capacity at 298.15 K (cal/mol K): 24.132
Atomization energy at 0 K (kcal/mol): -1514.990586137
Atomization energy at 298.15 K (kcal/mol): -1524.6975228581
Atomization enthalpy at 298.15 K (kcal/mol): -1532.9944468561
Atomization free energy at 298.15 K (kcal/mol): -1410.6872951751