Molecule SMILES: CC12OC(=N)C1(N)C2O
Rotational constants A, B, C (GHz): 2.41912, 1.56495, 1.23419
Dipole moment mu (Debye): 1.9875
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1061.8563
Zero-point vibrational energy (Hartree): 0.1351
Internal energy at 0 K (Hartree): -455.111389
Internal energy at 298.15 K (Hartree): -455.102639
Enthalpy at 298.15 K (Hartree): -455.101695
Free energy at 298.15 K (Hartree): -455.144261
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1618.009993685
Atomization energy at 298.15 K (kcal/mol): -1627.6278241281
Atomization enthalpy at 298.15 K (kcal/mol): -1637.1107401361
Atomization free energy at 298.15 K (kcal/mol): -1501.881295618