Molecule SMILES: CC1N2C3COC3C12C
Rotational constants A, B, C (GHz): 2.43206, 1.76411, 1.40553
Dipole moment mu (Debye): 0.3214
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1030.7533
Zero-point vibrational energy (Hartree): 0.170876
Internal energy at 0 K (Hartree): -403.065188
Internal energy at 298.15 K (Hartree): -403.056973
Enthalpy at 298.15 K (Hartree): -403.056029
Free energy at 298.15 K (Hartree): -403.097319
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1873.955854569
Atomization energy at 298.15 K (kcal/mol): -1886.5763155771
Atomization enthalpy at 298.15 K (kcal/mol): -1897.8382196
Atomization free energy at 298.15 K (kcal/mol): -1737.8698602661