Molecule SMILES: C1C=CCOCC1=NO
Rotational constants A, B, C (GHz): 2.90062, 1.29937, 0.96711
Dipole moment mu (Debye): 1.4173
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1210.0817
Zero-point vibrational energy (Hartree): 0.148124
Internal energy at 0 K (Hartree): -439.03505
Internal energy at 298.15 K (Hartree): -439.026691
Enthalpy at 298.15 K (Hartree): -439.025747
Free energy at 298.15 K (Hartree): -439.068392
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -1718.710755478
Atomization energy at 298.15 K (kcal/mol): -1729.463122193
Atomization enthalpy at 298.15 K (kcal/mol): -1739.539034206
Atomization free energy at 298.15 K (kcal/mol): -1596.499612674