Molecule SMILES: CC(O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 4.35623, 1.34534, 1.30817
Dipole moment mu (Debye): 2.631
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1005.4292
Zero-point vibrational energy (Hartree): 0.141494
Internal energy at 0 K (Hartree): -401.003328
Internal energy at 298.15 K (Hartree): -400.995219
Enthalpy at 298.15 K (Hartree): -400.994275
Free energy at 298.15 K (Hartree): -401.035963
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1602.6529659281
Atomization energy at 298.15 K (kcal/mol): -1612.67302964
Atomization enthalpy at 298.15 K (kcal/mol): -1622.156573157
Atomization free energy at 298.15 K (kcal/mol): -1489.125292666