Molecule SMILES: CC1(CCN=CO1)C=O
Rotational constants A, B, C (GHz): 3.2461, 1.25302, 1.15851
Dipole moment mu (Debye): 0.556
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1111.7549
Zero-point vibrational energy (Hartree): 0.14692
Internal energy at 0 K (Hartree): -439.111733
Internal energy at 298.15 K (Hartree): -439.103088
Enthalpy at 298.15 K (Hartree): -439.102144
Free energy at 298.15 K (Hartree): -439.145329
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1766.8300281251
Atomization energy at 298.15 K (kcal/mol): -1777.4029272661
Atomization enthalpy at 298.15 K (kcal/mol): -1787.4788392791
Atomization free energy at 298.15 K (kcal/mol): -1644.778272607