Molecule SMILES: CC1C2C(=N)OC12CO
Rotational constants A, B, C (GHz): 2.61534, 1.31848, 1.05406
Dipole moment mu (Debye): 3.06
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1184.9612
Zero-point vibrational energy (Hartree): 0.146432
Internal energy at 0 K (Hartree): -439.053646
Internal energy at 298.15 K (Hartree): -439.044682
Enthalpy at 298.15 K (Hartree): -439.043738
Free energy at 298.15 K (Hartree): -439.087523
Heat capacity at 298.15 K (cal/mol K): 33.184
Atomization energy at 0 K (kcal/mol): -1730.3799128421
Atomization energy at 298.15 K (kcal/mol): -1740.7526366121
Atomization enthalpy at 298.15 K (kcal/mol): -1750.8285486251
Atomization free energy at 298.15 K (kcal/mol): -1608.504487353