Molecule SMILES: CC12C=CCN1C2CO
Rotational constants A, B, C (GHz): 2.49712, 1.47771, 1.19472
Dipole moment mu (Debye): 1.3577
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1129.3612
Zero-point vibrational energy (Hartree): 0.170979
Internal energy at 0 K (Hartree): -403.123876
Internal energy at 298.15 K (Hartree): -403.115146
Enthalpy at 298.15 K (Hartree): -403.114202
Free energy at 298.15 K (Hartree): -403.156913
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1910.783102761
Atomization energy at 298.15 K (kcal/mol): -1923.080396634
Atomization enthalpy at 298.15 K (kcal/mol): -1934.342300657
Atomization free energy at 298.15 K (kcal/mol): -1775.265631612