Molecule SMILES: CC1(O)CCC1=NO
Rotational constants A, B, C (GHz): 3.21675, 1.54542, 1.34371
Dipole moment mu (Debye): 0.9421
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 983.7517
Zero-point vibrational energy (Hartree): 0.139515
Internal energy at 0 K (Hartree): -400.947904
Internal energy at 298.15 K (Hartree): -400.939105
Enthalpy at 298.15 K (Hartree): -400.938161
Free energy at 298.15 K (Hartree): -400.981336
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1567.8739071121
Atomization energy at 298.15 K (kcal/mol): -1577.460989614
Atomization enthalpy at 298.15 K (kcal/mol): -1586.944533131
Atomization free energy at 298.15 K (kcal/mol): -1454.846358523