Molecule SMILES: CC1OCC2C3C1CN23
Rotational constants A, B, C (GHz): 2.76777, 1.75423, 1.52533
Dipole moment mu (Debye): 1.7584
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 968.6962
Zero-point vibrational energy (Hartree): 0.173421
Internal energy at 0 K (Hartree): -403.104996
Internal energy at 298.15 K (Hartree): -403.097597
Enthalpy at 298.15 K (Hartree): -403.096653
Free energy at 298.15 K (Hartree): -403.136432
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1898.9357328411
Atomization energy at 298.15 K (kcal/mol): -1912.068241193
Atomization enthalpy at 298.15 K (kcal/mol): -1923.330145216
Atomization free energy at 298.15 K (kcal/mol): -1762.413619783