Molecule SMILES: CC1(CO)CCC1=NO
Rotational constants A, B, C (GHz): 2.04352, 1.42836, 1.05923
Dipole moment mu (Debye): 1.8762
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1223.9849
Zero-point vibrational energy (Hartree): 0.169116
Internal energy at 0 K (Hartree): -440.235161
Internal energy at 298.15 K (Hartree): -440.22544
Enthalpy at 298.15 K (Hartree): -440.224496
Free energy at 298.15 K (Hartree): -440.269638
Heat capacity at 298.15 K (cal/mol K): 36.35
Atomization energy at 0 K (kcal/mol): -1843.9395890631
Atomization energy at 298.15 K (kcal/mol): -1855.614394008
Atomization enthalpy at 298.15 K (kcal/mol): -1866.876298031
Atomization free energy at 298.15 K (kcal/mol): -1709.069707202