Molecule SMILES: CC1C=CCCNC1=O
Rotational constants A, B, C (GHz): 2.43778, 1.54088, 1.07783
Dipole moment mu (Debye): 3.6572
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1171.0155
Zero-point vibrational energy (Hartree): 0.172795
Internal energy at 0 K (Hartree): -403.196887
Internal energy at 298.15 K (Hartree): -403.188303
Enthalpy at 298.15 K (Hartree): -403.187359
Free energy at 298.15 K (Hartree): -403.229948
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1956.5981623601
Atomization energy at 298.15 K (kcal/mol): -1968.9870725471
Atomization enthalpy at 298.15 K (kcal/mol): -1980.24897657
Atomization free energy at 298.15 K (kcal/mol): -1821.0957514271