Molecule SMILES: CC1(CO1)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.55341, 1.14354, 0.99268
Dipole moment mu (Debye): 2.6123
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1219.9432
Zero-point vibrational energy (Hartree): 0.146331
Internal energy at 0 K (Hartree): -439.065966
Internal energy at 298.15 K (Hartree): -439.057368
Enthalpy at 298.15 K (Hartree): -439.056424
Free energy at 298.15 K (Hartree): -439.099634
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1738.1108237221
Atomization energy at 298.15 K (kcal/mol): -1748.713215786
Atomization enthalpy at 298.15 K (kcal/mol): -1758.789127799
Atomization free energy at 298.15 K (kcal/mol): -1616.104248852