Molecule SMILES: OCC1CCCC1=NO
Rotational constants A, B, C (GHz): 1.79459, 1.65227, 0.90321
Dipole moment mu (Debye): 2.3302
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1289.4271
Zero-point vibrational energy (Hartree): 0.171533
Internal energy at 0 K (Hartree): -440.26351
Internal energy at 298.15 K (Hartree): -440.254543
Enthalpy at 298.15 K (Hartree): -440.253598
Free energy at 298.15 K (Hartree): -440.297332
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -1861.7288417041
Atomization energy at 298.15 K (kcal/mol): -1873.8767884351
Atomization enthalpy at 298.15 K (kcal/mol): -1885.138064949
Atomization free energy at 298.15 K (kcal/mol): -1726.4479414481