Molecule SMILES: CC1CN2C3C(O)C2C13
Rotational constants A, B, C (GHz): 4.38002, 1.21144, 1.13117
Dipole moment mu (Debye): 2.4526
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1142.6616
Zero-point vibrational energy (Hartree): 0.172821
Internal energy at 0 K (Hartree): -403.093068
Internal energy at 298.15 K (Hartree): -403.085567
Enthalpy at 298.15 K (Hartree): -403.084623
Free energy at 298.15 K (Hartree): -403.124701
Heat capacity at 298.15 K (cal/mol K): 30.702
Atomization energy at 0 K (kcal/mol): -1891.4508054891
Atomization energy at 298.15 K (kcal/mol): -1904.5193079231
Atomization enthalpy at 298.15 K (kcal/mol): -1915.781211946
Atomization free energy at 298.15 K (kcal/mol): -1755.0523117041