Molecule SMILES: CCC1=NCC(OC)O1
Rotational constants A, B, C (GHz): 3.65117, 0.97369, 0.83966
Dipole moment mu (Debye): 1.938
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1448.0555
Zero-point vibrational energy (Hartree): 0.170347
Internal energy at 0 K (Hartree): -440.311601
Internal energy at 298.15 K (Hartree): -440.302092
Enthalpy at 298.15 K (Hartree): -440.301148
Free energy at 298.15 K (Hartree): -440.346702
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1891.906377023
Atomization energy at 298.15 K (kcal/mol): -1903.7142138761
Atomization enthalpy at 298.15 K (kcal/mol): -1914.976117899
Atomization free energy at 298.15 K (kcal/mol): -1757.428060778