Molecule SMILES: CC1COC(=N)C1=NO
Rotational constants A, B, C (GHz): 2.30246, 1.58216, 1.06584
Dipole moment mu (Debye): 2.8352
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1135.7012
Zero-point vibrational energy (Hartree): 0.136074
Internal energy at 0 K (Hartree): -455.118019
Internal energy at 298.15 K (Hartree): -455.109484
Enthalpy at 298.15 K (Hartree): -455.10854
Free energy at 298.15 K (Hartree): -455.151458
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1622.1703783551
Atomization energy at 298.15 K (kcal/mol): -1631.923123233
Atomization enthalpy at 298.15 K (kcal/mol): -1641.406039241
Atomization free energy at 298.15 K (kcal/mol): -1506.397477891