Molecule SMILES: CC(C)N=C1OCC1N
Rotational constants A, B, C (GHz): 3.06458, 1.00955, 0.93384
Dipole moment mu (Debye): 2.8734
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1395.6184
Zero-point vibrational energy (Hartree): 0.181851
Internal energy at 0 K (Hartree): -420.396
Internal energy at 298.15 K (Hartree): -420.385983
Enthalpy at 298.15 K (Hartree): -420.385039
Free energy at 298.15 K (Hartree): -420.431224
Heat capacity at 298.15 K (cal/mol K): 36.649
Atomization energy at 0 K (kcal/mol): -1932.5965706191
Atomization energy at 298.15 K (kcal/mol): -1944.9741856441
Atomization enthalpy at 298.15 K (kcal/mol): -1956.829085672
Atomization free energy at 298.15 K (kcal/mol): -1791.457873848