Molecule SMILES: COC=NCC1CO1
Rotational constants A, B, C (GHz): 4.7639, 1.01263, 0.86823
Dipole moment mu (Debye): 2.1187
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1311.8343
Zero-point vibrational energy (Hartree): 0.140135
Internal energy at 0 K (Hartree): -400.958943
Internal energy at 298.15 K (Hartree): -400.949941
Enthalpy at 298.15 K (Hartree): -400.948997
Free energy at 298.15 K (Hartree): -400.994
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -1574.800978963
Atomization energy at 298.15 K (kcal/mol): -1584.260677138
Atomization enthalpy at 298.15 K (kcal/mol): -1593.744220655
Atomization free energy at 298.15 K (kcal/mol): -1462.7931324991