Molecule SMILES: CC(=NO)CN1CC1
Rotational constants A, B, C (GHz): 4.62979, 1.09296, 1.0119
Dipole moment mu (Debye): 0.791
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1199.8632
Zero-point vibrational energy (Hartree): 0.151986
Internal energy at 0 K (Hartree): -381.049285
Internal energy at 298.15 K (Hartree): -381.040322
Enthalpy at 298.15 K (Hartree): -381.039377
Free energy at 298.15 K (Hartree): -381.083772
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1619.220458546
Atomization energy at 298.15 K (kcal/mol): -1629.5931823161
Atomization enthalpy at 298.15 K (kcal/mol): -1639.669094329
Atomization free energy at 298.15 K (kcal/mol): -1500.1173678191