Molecule SMILES: CC1(C)OC(=N)C1C=O
Rotational constants A, B, C (GHz): 1.87409, 1.74722, 1.12357
Dipole moment mu (Debye): 2.1666
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1137.9845
Zero-point vibrational energy (Hartree): 0.144643
Internal energy at 0 K (Hartree): -439.104691
Internal energy at 298.15 K (Hartree): -439.095349
Enthalpy at 298.15 K (Hartree): -439.094405
Free energy at 298.15 K (Hartree): -439.138943
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -1762.411109747
Atomization energy at 298.15 K (kcal/mol): -1772.546635115
Atomization enthalpy at 298.15 K (kcal/mol): -1782.622547128
Atomization free energy at 298.15 K (kcal/mol): -1640.771000133