Molecule SMILES: CC1C(CC1=O)OC=N
Rotational constants A, B, C (GHz): 3.66261, 0.87593, 0.74459
Dipole moment mu (Debye): 2.7897
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1495.7994
Zero-point vibrational energy (Hartree): 0.145027
Internal energy at 0 K (Hartree): -439.091403
Internal energy at 298.15 K (Hartree): -439.081911
Enthalpy at 298.15 K (Hartree): -439.080967
Free energy at 298.15 K (Hartree): -439.127111
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1754.0727701551
Atomization energy at 298.15 K (kcal/mol): -1764.1141691731
Atomization enthalpy at 298.15 K (kcal/mol): -1774.190081186
Atomization free energy at 298.15 K (kcal/mol): -1633.3463136451