Molecule SMILES: CC(O)C12C3CC1CN23
Rotational constants A, B, C (GHz): 2.95898, 1.40672, 1.21172
Dipole moment mu (Debye): 2.2043
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1111.2658
Zero-point vibrational energy (Hartree): 0.171115
Internal energy at 0 K (Hartree): -403.080317
Internal energy at 298.15 K (Hartree): -403.071893
Enthalpy at 298.15 K (Hartree): -403.070949
Free energy at 298.15 K (Hartree): -403.113467
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1883.44943823
Atomization energy at 298.15 K (kcal/mol): -1895.938749857
Atomization enthalpy at 298.15 K (kcal/mol): -1907.20065388
Atomization free energy at 298.15 K (kcal/mol): -1748.002875598