Molecule SMILES: CNC12C(C)C1OC2=O
Rotational constants A, B, C (GHz): 2.07296, 1.6089, 1.22126
Dipole moment mu (Debye): 3.4568
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1114.4224
Zero-point vibrational energy (Hartree): 0.146561
Internal energy at 0 K (Hartree): -439.071931
Internal energy at 298.15 K (Hartree): -439.06292
Enthalpy at 298.15 K (Hartree): -439.061976
Free energy at 298.15 K (Hartree): -439.105804
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1741.8539149071
Atomization energy at 298.15 K (kcal/mol): -1752.1971457541
Atomization enthalpy at 298.15 K (kcal/mol): -1762.273057767
Atomization free energy at 298.15 K (kcal/mol): -1619.975979382