Molecule SMILES: CC1(O)CCC(=N)OC1
Rotational constants A, B, C (GHz): 3.24229, 1.21974, 1.09608
Dipole moment mu (Debye): 3.9147
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1185.4662
Zero-point vibrational energy (Hartree): 0.171033
Internal energy at 0 K (Hartree): -440.309725
Internal energy at 298.15 K (Hartree): -440.300759
Enthalpy at 298.15 K (Hartree): -440.299815
Free energy at 298.15 K (Hartree): -440.343024
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1890.7291701391
Atomization energy at 298.15 K (kcal/mol): -1902.8777443791
Atomization enthalpy at 298.15 K (kcal/mol): -1914.139648402
Atomization free energy at 298.15 K (kcal/mol): -1755.1200826761