Molecule SMILES: C1C2CC3N=COCC123
Rotational constants A, B, C (GHz): 3.02103, 1.81503, 1.32453
Dipole moment mu (Debye): 2.1403
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 968.0019
Zero-point vibrational energy (Hartree): 0.150678
Internal energy at 0 K (Hartree): -401.931084
Internal energy at 298.15 K (Hartree): -401.924203
Enthalpy at 298.15 K (Hartree): -401.923258
Free energy at 298.15 K (Hartree): -401.962231
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1790.147007547
Atomization energy at 298.15 K (kcal/mol): -1801.827460073
Atomization enthalpy at 298.15 K (kcal/mol): -1811.902744577
Atomization free energy at 298.15 K (kcal/mol): -1666.81450616