Molecule SMILES: CN1C2COCC=CC12
Rotational constants A, B, C (GHz): 2.35906, 1.71194, 1.37781
Dipole moment mu (Debye): 1.5645
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1040.3472
Zero-point vibrational energy (Hartree): 0.172375
Internal energy at 0 K (Hartree): -403.107666
Internal energy at 298.15 K (Hartree): -403.09945
Enthalpy at 298.15 K (Hartree): -403.098506
Free energy at 298.15 K (Hartree): -403.140296
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1900.611181871
Atomization energy at 298.15 K (kcal/mol): -1913.23101537
Atomization enthalpy at 298.15 K (kcal/mol): -1924.492919393
Atomization free energy at 298.15 K (kcal/mol): -1764.838314559