Molecule SMILES: CC1(O)C2C(=N)OC12C
Rotational constants A, B, C (GHz): 2.49184, 1.53623, 1.20807
Dipole moment mu (Debye): 2.3374
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1089.0612
Zero-point vibrational energy (Hartree): 0.145081
Internal energy at 0 K (Hartree): -439.064137
Internal energy at 298.15 K (Hartree): -439.055087
Enthalpy at 298.15 K (Hartree): -439.054143
Free energy at 298.15 K (Hartree): -439.097196
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -1736.9631097611
Atomization energy at 298.15 K (kcal/mol): -1747.2818677571
Atomization enthalpy at 298.15 K (kcal/mol): -1757.35777977
Atomization free energy at 298.15 K (kcal/mol): -1614.57438191