Molecule SMILES: CC1C2C(O)C3N1C23C
Rotational constants A, B, C (GHz): 2.63179, 1.60371, 1.23401
Dipole moment mu (Debye): 1.3153
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1090.6469
Zero-point vibrational energy (Hartree): 0.170438
Internal energy at 0 K (Hartree): -403.088384
Internal energy at 298.15 K (Hartree): -403.079689
Enthalpy at 298.15 K (Hartree): -403.078745
Free energy at 298.15 K (Hartree): -403.121148
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1888.5115533331
Atomization energy at 298.15 K (kcal/mol): -1900.830810021
Atomization enthalpy at 298.15 K (kcal/mol): -1912.0927140441
Atomization free energy at 298.15 K (kcal/mol): -1752.822772227