Molecule SMILES: CC12CN1CC2CO
Rotational constants A, B, C (GHz): 3.58899, 1.48278, 1.27473
Dipole moment mu (Debye): 2.6507
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1025.0383
Zero-point vibrational energy (Hartree): 0.165124
Internal energy at 0 K (Hartree): -365.013302
Internal energy at 298.15 K (Hartree): -365.004944
Enthalpy at 298.15 K (Hartree): -365.003999
Free energy at 298.15 K (Hartree): -365.045993
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1745.244973543
Atomization energy at 298.15 K (kcal/mol): -1756.8865205111
Atomization enthalpy at 298.15 K (kcal/mol): -1767.555428529
Atomization free energy at 298.15 K (kcal/mol): -1618.637502685