Molecule SMILES: CCC1C2OC2C1=NO
Rotational constants A, B, C (GHz): 2.02378, 1.53385, 0.96828
Dipole moment mu (Debye): 1.646
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1234.0089
Zero-point vibrational energy (Hartree): 0.145701
Internal energy at 0 K (Hartree): -438.997902
Internal energy at 298.15 K (Hartree): -438.989006
Enthalpy at 298.15 K (Hartree): -438.988061
Free energy at 298.15 K (Hartree): -439.031699
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1695.4000511461
Atomization energy at 298.15 K (kcal/mol): -1705.8154455281
Atomization enthalpy at 298.15 K (kcal/mol): -1715.8907300321
Atomization free energy at 298.15 K (kcal/mol): -1573.4744249371