Molecule SMILES: CC1(COC1=O)NC=O
Rotational constants A, B, C (GHz): 2.99661, 1.20612, 1.14621
Dipole moment mu (Debye): 1.5614
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1113.3364
Zero-point vibrational energy (Hartree): 0.123403
Internal energy at 0 K (Hartree): -475.071348
Internal energy at 298.15 K (Hartree): -475.062552
Enthalpy at 298.15 K (Hartree): -475.061608
Free energy at 298.15 K (Hartree): -475.105219
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1605.1548443111
Atomization energy at 298.15 K (kcal/mol): -1613.855256596
Atomization enthalpy at 298.15 K (kcal/mol): -1622.745176599
Atomization free energy at 298.15 K (kcal/mol): -1496.390591868