Molecule SMILES: CC1CC2OC2C2CN12
Rotational constants A, B, C (GHz): 2.8006, 1.64558, 1.2375
Dipole moment mu (Debye): 1.1968
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1059.432
Zero-point vibrational energy (Hartree): 0.172536
Internal energy at 0 K (Hartree): -403.112169
Internal energy at 298.15 K (Hartree): -403.10448
Enthalpy at 298.15 K (Hartree): -403.103536
Free energy at 298.15 K (Hartree): -403.144027
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1903.4368548981
Atomization energy at 298.15 K (kcal/mol): -1916.3873856401
Atomization enthalpy at 298.15 K (kcal/mol): -1927.649289663
Atomization free energy at 298.15 K (kcal/mol): -1767.179550638