Molecule SMILES: C1CN2C1=CCC2=O
Rotational constants A, B, C (GHz): 3.71978, 2.18884, 1.41471
Dipole moment mu (Debye): 3.9239
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 843.3862
Zero-point vibrational energy (Hartree): 0.120277
Internal energy at 0 K (Hartree): -362.677923
Internal energy at 298.15 K (Hartree): -362.671186
Enthalpy at 298.15 K (Hartree): -362.670242
Free energy at 298.15 K (Hartree): -362.709873
Heat capacity at 298.15 K (cal/mol K): 25.008
Atomization energy at 0 K (kcal/mol): -1535.4768724601
Atomization energy at 298.15 K (kcal/mol): -1544.5814005411
Atomization enthalpy at 298.15 K (kcal/mol): -1552.878952048
Atomization free energy at 298.15 K (kcal/mol): -1435.1463409771