Molecule SMILES: CC1CCOC(=N)C1=O
Rotational constants A, B, C (GHz): 2.29903, 1.70173, 1.02005
Dipole moment mu (Debye): 4.9798
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1151.8096
Zero-point vibrational energy (Hartree): 0.147811
Internal energy at 0 K (Hartree): -439.116604
Internal energy at 298.15 K (Hartree): -439.108018
Enthalpy at 298.15 K (Hartree): -439.107074
Free energy at 298.15 K (Hartree): -439.150729
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1769.8866244641
Atomization energy at 298.15 K (kcal/mol): -1780.496546636
Atomization enthalpy at 298.15 K (kcal/mol): -1790.5724586491
Atomization free energy at 298.15 K (kcal/mol): -1648.166821207