Molecule SMILES: CC1(O)C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.50314, 1.75217, 1.5445
Dipole moment mu (Debye): 2.008
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 905.2307
Zero-point vibrational energy (Hartree): 0.148316
Internal energy at 0 K (Hartree): -401.86114
Internal energy at 298.15 K (Hartree): -401.854131
Enthalpy at 298.15 K (Hartree): -401.853186
Free energy at 298.15 K (Hartree): -401.891975
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1746.256518051
Atomization energy at 298.15 K (kcal/mol): -1757.856649425
Atomization enthalpy at 298.15 K (kcal/mol): -1767.931933929
Atomization free energy at 298.15 K (kcal/mol): -1622.728233856