Molecule SMILES: CC12CN1C1CC21CO
Rotational constants A, B, C (GHz): 2.88831, 1.44167, 1.11614
Dipole moment mu (Debye): 2.5908
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1138.6237
Zero-point vibrational energy (Hartree): 0.169777
Internal energy at 0 K (Hartree): -403.056523
Internal energy at 298.15 K (Hartree): -403.047631
Enthalpy at 298.15 K (Hartree): -403.046687
Free energy at 298.15 K (Hartree): -403.089852
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -1868.5184890841
Atomization energy at 298.15 K (kcal/mol): -1880.7141264991
Atomization enthalpy at 298.15 K (kcal/mol): -1891.976030522
Atomization free energy at 298.15 K (kcal/mol): -1733.184250563