Molecule SMILES: CCC12CN1C1CC21O
Rotational constants A, B, C (GHz): 2.41629, 1.72914, 1.25326
Dipole moment mu (Debye): 2.5642
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1075.8867
Zero-point vibrational energy (Hartree): 0.169699
Internal energy at 0 K (Hartree): -403.058916
Internal energy at 298.15 K (Hartree): -403.05022
Enthalpy at 298.15 K (Hartree): -403.049276
Free energy at 298.15 K (Hartree): -403.091761
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -1870.020118121
Atomization energy at 298.15 K (kcal/mol): -1882.3387473001
Atomization enthalpy at 298.15 K (kcal/mol): -1893.600651323
Atomization free energy at 298.15 K (kcal/mol): -1734.3821652441