Molecule SMILES: CC1N=COC2CC12C
Rotational constants A, B, C (GHz): 2.18734, 1.89994, 1.26233
Dipole moment mu (Debye): 1.9702
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1066.8724
Zero-point vibrational energy (Hartree): 0.171444
Internal energy at 0 K (Hartree): -403.154781
Internal energy at 298.15 K (Hartree): -403.146309
Enthalpy at 298.15 K (Hartree): -403.145365
Free energy at 298.15 K (Hartree): -403.187503
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1930.176268406
Atomization energy at 298.15 K (kcal/mol): -1942.635459601
Atomization enthalpy at 298.15 K (kcal/mol): -1953.897363624
Atomization free energy at 298.15 K (kcal/mol): -1794.461131922