Molecule SMILES: OC1CC11COC(=N)O1
Rotational constants A, B, C (GHz): 3.72149, 1.17218, 1.06859
Dipole moment mu (Debye): 4.7089
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1139.2661
Zero-point vibrational energy (Hartree): 0.124067
Internal energy at 0 K (Hartree): -475.016224
Internal energy at 298.15 K (Hartree): -475.008252
Enthalpy at 298.15 K (Hartree): -475.007308
Free energy at 298.15 K (Hartree): -475.049063
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1570.5640381951
Atomization energy at 298.15 K (kcal/mol): -1579.7815178961
Atomization enthalpy at 298.15 K (kcal/mol): -1588.6714378991
Atomization free energy at 298.15 K (kcal/mol): -1461.152196464