Molecule SMILES: CC12CN1CC2CC=O
Rotational constants A, B, C (GHz): 3.43801, 0.95931, 0.86553
Dipole moment mu (Debye): 2.6023
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1388.5874
Zero-point vibrational energy (Hartree): 0.169428
Internal energy at 0 K (Hartree): -403.115774
Internal energy at 298.15 K (Hartree): -403.106594
Enthalpy at 298.15 K (Hartree): -403.10565
Free energy at 298.15 K (Hartree): -403.150608
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1905.699024843
Atomization energy at 298.15 K (kcal/mol): -1917.713939666
Atomization enthalpy at 298.15 K (kcal/mol): -1928.975843689
Atomization free energy at 298.15 K (kcal/mol): -1771.309187367