Molecule SMILES: C1CC(C1)C2=NCCO2
Rotational constants A, B, C (GHz): 4.38507, 1.00486, 0.8993
Dipole moment mu (Debye): 1.1122
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1355.8316
Zero-point vibrational energy (Hartree): 0.1731
Internal energy at 0 K (Hartree): -403.160547
Internal energy at 298.15 K (Hartree): -403.152153
Enthalpy at 298.15 K (Hartree): -403.151209
Free energy at 298.15 K (Hartree): -403.195118
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1933.7944853
Atomization energy at 298.15 K (kcal/mol): -1946.3026221971
Atomization enthalpy at 298.15 K (kcal/mol): -1957.56452622
Atomization free energy at 298.15 K (kcal/mol): -1799.239612957