Molecule SMILES: CCC1OC(=N)C1O
Rotational constants A, B, C (GHz): 3.38771, 1.5602, 1.21149
Dipole moment mu (Debye): 1.4096
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1024.1796
Zero-point vibrational energy (Hartree): 0.141154
Internal energy at 0 K (Hartree): -400.999195
Internal energy at 298.15 K (Hartree): -400.990618
Enthalpy at 298.15 K (Hartree): -400.989674
Free energy at 298.15 K (Hartree): -401.032637
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1600.059471231
Atomization energy at 298.15 K (kcal/mol): -1609.785860731
Atomization enthalpy at 298.15 K (kcal/mol): -1619.269404248
Atomization free energy at 298.15 K (kcal/mol): -1487.038197732