Molecule SMILES: ON=C1COC1C1CN1
Rotational constants A, B, C (GHz): 3.53519, 1.04795, 0.92362
Dipole moment mu (Debye): 1.6423
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1275.3107
Zero-point vibrational energy (Hartree): 0.135452
Internal energy at 0 K (Hartree): -455.041472
Internal energy at 298.15 K (Hartree): -455.032946
Enthalpy at 298.15 K (Hartree): -455.032002
Free energy at 298.15 K (Hartree): -455.075322
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -1574.136446932
Atomization energy at 298.15 K (kcal/mol): -1583.894839391
Atomization enthalpy at 298.15 K (kcal/mol): -1593.377755399
Atomization free energy at 298.15 K (kcal/mol): -1458.621452667