Molecule SMILES: CC1(COC=N1)C
Rotational constants A, B, C (GHz): 4.32251, 2.36837, 2.31433
Dipole moment mu (Debye): 1.4328
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 681.1161
Zero-point vibrational energy (Hartree): 0.137006
Internal energy at 0 K (Hartree): -325.800949
Internal energy at 298.15 K (Hartree): -325.793924
Enthalpy at 298.15 K (Hartree): -325.79298
Free energy at 298.15 K (Hartree): -325.83194
Heat capacity at 298.15 K (cal/mol K): 25.909
Atomization energy at 0 K (kcal/mol): -1516.182225728
Atomization energy at 298.15 K (kcal/mol): -1525.9939564521
Atomization enthalpy at 298.15 K (kcal/mol): -1534.885131473
Atomization free energy at 298.15 K (kcal/mol): -1411.006069747