Molecule SMILES: CC1OCC1CC(N)=O
Rotational constants A, B, C (GHz): 3.28611, 0.95739, 0.79499
Dipole moment mu (Debye): 4.2858
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1449.2657
Zero-point vibrational energy (Hartree): 0.169699
Internal energy at 0 K (Hartree): -440.305664
Internal energy at 298.15 K (Hartree): -440.295617
Enthalpy at 298.15 K (Hartree): -440.294673
Free energy at 298.15 K (Hartree): -440.342133
Heat capacity at 298.15 K (cal/mol K): 35.514
Atomization energy at 0 K (kcal/mol): -1888.1808560901
Atomization energy at 298.15 K (kcal/mol): -1899.651093101
Atomization enthalpy at 298.15 K (kcal/mol): -1910.912997124
Atomization free energy at 298.15 K (kcal/mol): -1754.5609721571