Molecule SMILES: CN=C1OC(C)C1N
Rotational constants A, B, C (GHz): 3.42637, 1.52993, 1.20322
Dipole moment mu (Debye): 1.1626
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1057.5071
Zero-point vibrational energy (Hartree): 0.15324
Internal energy at 0 K (Hartree): -381.114954
Internal energy at 298.15 K (Hartree): -381.105859
Enthalpy at 298.15 K (Hartree): -381.104915
Free energy at 298.15 K (Hartree): -381.148875
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1660.428347067
Atomization energy at 298.15 K (kcal/mol): -1670.718239649
Atomization enthalpy at 298.15 K (kcal/mol): -1680.794779171
Atomization free energy at 298.15 K (kcal/mol): -1540.970086246