Molecule SMILES: CC1COC(=N1)C(N)=O
Rotational constants A, B, C (GHz): 3.56437, 1.12132, 0.90236
Dipole moment mu (Debye): 3.5193
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1280.0783
Zero-point vibrational energy (Hartree): 0.136306
Internal energy at 0 K (Hartree): -455.199224
Internal energy at 298.15 K (Hartree): -455.190236
Enthalpy at 298.15 K (Hartree): -455.189292
Free energy at 298.15 K (Hartree): -455.23398
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -1673.1272467001
Atomization energy at 298.15 K (kcal/mol): -1682.5957300011
Atomization enthalpy at 298.15 K (kcal/mol): -1692.0786460091
Atomization free energy at 298.15 K (kcal/mol): -1558.180775589