Molecule SMILES: CC1(C)CCCC(=N)O1
Rotational constants A, B, C (GHz): 2.33098, 1.48642, 1.16687
Dipole moment mu (Debye): 3.308
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1180.9414
Zero-point vibrational energy (Hartree): 0.194512
Internal energy at 0 K (Hartree): -404.388305
Internal energy at 298.15 K (Hartree): -404.379132
Enthalpy at 298.15 K (Hartree): -404.378187
Free energy at 298.15 K (Hartree): -404.421846
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -2076.3720602081
Atomization energy at 298.15 K (kcal/mol): -2090.1684730821
Atomization enthalpy at 298.15 K (kcal/mol): -2102.615741606
Atomization free energy at 298.15 K (kcal/mol): -1927.7998918231