Molecule SMILES: CC1OC(=N)C1OC=N
Rotational constants A, B, C (GHz): 2.50446, 1.28455, 0.92811
Dipole moment mu (Debye): 2.4712
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1253.0245
Zero-point vibrational energy (Hartree): 0.13494
Internal energy at 0 K (Hartree): -455.137415
Internal energy at 298.15 K (Hartree): -455.128372
Enthalpy at 298.15 K (Hartree): -455.127428
Free energy at 298.15 K (Hartree): -455.172104
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1634.341542919
Atomization energy at 298.15 K (kcal/mol): -1643.775513225
Atomization enthalpy at 298.15 K (kcal/mol): -1653.258429233
Atomization free energy at 298.15 K (kcal/mol): -1519.353028705