Molecule SMILES: C1COCC1=NO
Rotational constants A, B, C (GHz): 6.27036, 1.96016, 1.55944
Dipole moment mu (Debye): 1.01
Isotropic polarizability alpha (Bohr^3): 56.58
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 756.6641
Zero-point vibrational energy (Hartree): 0.113817
Internal energy at 0 K (Hartree): -361.673369
Internal energy at 298.15 K (Hartree): -361.666802
Enthalpy at 298.15 K (Hartree): -361.665858
Free energy at 298.15 K (Hartree): -361.703919
Heat capacity at 298.15 K (cal/mol K): 23.976
Atomization energy at 0 K (kcal/mol): -1299.791394659
Atomization energy at 298.15 K (kcal/mol): -1308.1127915081
Atomization enthalpy at 298.15 K (kcal/mol): -1315.817974519
Atomization free energy at 298.15 K (kcal/mol): -1207.453445309