Molecule SMILES: CC12C3COC1C1C3N21
Rotational constants A, B, C (GHz): 2.5036, 2.17513, 1.78189
Dipole moment mu (Debye): 1.2162
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 869.0931
Zero-point vibrational energy (Hartree): 0.14972
Internal energy at 0 K (Hartree): -401.898303
Internal energy at 298.15 K (Hartree): -401.891545
Enthalpy at 298.15 K (Hartree): -401.890601
Free energy at 298.15 K (Hartree): -401.929099
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1769.5766350181
Atomization energy at 298.15 K (kcal/mol): -1781.334271151
Atomization enthalpy at 298.15 K (kcal/mol): -1791.410183164
Atomization free energy at 298.15 K (kcal/mol): -1646.023877972