Molecule SMILES: C1CNC=C(C=C1)C=O
Rotational constants A, B, C (GHz): 3.25116, 1.19816, 0.9015
Dipole moment mu (Debye): 6.231
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1263.2455
Zero-point vibrational energy (Hartree): 0.150114
Internal energy at 0 K (Hartree): -401.985574
Internal energy at 298.15 K (Hartree): -401.977467
Enthalpy at 298.15 K (Hartree): -401.976522
Free energy at 298.15 K (Hartree): -402.018397
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1824.339972957
Atomization energy at 298.15 K (kcal/mol): -1835.251099449
Atomization enthalpy at 298.15 K (kcal/mol): -1845.326383953
Atomization free energy at 298.15 K (kcal/mol): -1702.059176654