Molecule SMILES: CC1N=COC2CC1C2
Rotational constants A, B, C (GHz): 2.59063, 1.76745, 1.3338
Dipole moment mu (Debye): 2.1029
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1027.547
Zero-point vibrational energy (Hartree): 0.173265
Internal energy at 0 K (Hartree): -403.151292
Internal energy at 298.15 K (Hartree): -403.143681
Enthalpy at 298.15 K (Hartree): -403.142737
Free energy at 298.15 K (Hartree): -403.183008
Heat capacity at 298.15 K (cal/mol K): 30.769
Atomization energy at 0 K (kcal/mol): -1927.986889505
Atomization energy at 298.15 K (kcal/mol): -1940.986365949
Atomization enthalpy at 298.15 K (kcal/mol): -1952.248269972
Atomization free energy at 298.15 K (kcal/mol): -1791.640478967