Molecule SMILES: CC1(CO1)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.57861, 1.10593, 0.97327
Dipole moment mu (Debye): 4.9073
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1234.3875
Zero-point vibrational energy (Hartree): 0.146403
Internal energy at 0 K (Hartree): -439.088768
Internal energy at 298.15 K (Hartree): -439.080047
Enthalpy at 298.15 K (Hartree): -439.079103
Free energy at 298.15 K (Hartree): -439.122538
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1752.4192839401
Atomization energy at 298.15 K (kcal/mol): -1762.944492397
Atomization enthalpy at 298.15 K (kcal/mol): -1773.02040441
Atomization free energy at 298.15 K (kcal/mol): -1630.4767149881