Molecule SMILES: CN=C1COC(=N)CO1
Rotational constants A, B, C (GHz): 4.34584, 1.07031, 0.88611
Dipole moment mu (Debye): 0.7571
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1285.9775
Zero-point vibrational energy (Hartree): 0.136026
Internal energy at 0 K (Hartree): -455.149388
Internal energy at 298.15 K (Hartree): -455.140554
Enthalpy at 298.15 K (Hartree): -455.139609
Free energy at 298.15 K (Hartree): -455.184079
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1641.854708176
Atomization energy at 298.15 K (kcal/mol): -1651.419827863
Atomization enthalpy at 298.15 K (kcal/mol): -1660.902116362
Atomization free energy at 298.15 K (kcal/mol): -1526.86744898