Molecule SMILES: CC(O)C1C2C3CC1N23
Rotational constants A, B, C (GHz): 3.33833, 1.25746, 1.10255
Dipole moment mu (Debye): 1.417
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1166.9236
Zero-point vibrational energy (Hartree): 0.171502
Internal energy at 0 K (Hartree): -403.085942
Internal energy at 298.15 K (Hartree): -403.077653
Enthalpy at 298.15 K (Hartree): -403.076709
Free energy at 298.15 K (Hartree): -403.119024
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1886.9791763551
Atomization energy at 298.15 K (kcal/mol): -1899.553201697
Atomization enthalpy at 298.15 K (kcal/mol): -1910.81510572
Atomization free energy at 298.15 K (kcal/mol): -1751.4899431111