Molecule SMILES: CC1COC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.34029, 1.62473, 1.09716
Dipole moment mu (Debye): 6.0487
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1108.3498
Zero-point vibrational energy (Hartree): 0.13637
Internal energy at 0 K (Hartree): -455.187112
Internal energy at 298.15 K (Hartree): -455.178641
Enthalpy at 298.15 K (Hartree): -455.177697
Free energy at 298.15 K (Hartree): -455.220621
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1665.5268576921
Atomization energy at 298.15 K (kcal/mol): -1675.319763146
Atomization enthalpy at 298.15 K (kcal/mol): -1684.802679154
Atomization free energy at 298.15 K (kcal/mol): -1549.797882858