Molecule SMILES: CC1(O)C2OC2C1=NO
Rotational constants A, B, C (GHz): 2.3543, 1.49242, 1.16885
Dipole moment mu (Debye): 1.362
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1086.4021
Zero-point vibrational energy (Hartree): 0.120876
Internal energy at 0 K (Hartree): -474.926346
Internal energy at 298.15 K (Hartree): -474.917444
Enthalpy at 298.15 K (Hartree): -474.9165
Free energy at 298.15 K (Hartree): -474.959612
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1514.1647842931
Atomization energy at 298.15 K (kcal/mol): -1522.798680624
Atomization enthalpy at 298.15 K (kcal/mol): -1531.688600627
Atomization free energy at 298.15 K (kcal/mol): -1405.0208889051