Molecule SMILES: CC1=CCCC(=O)NC1
Rotational constants A, B, C (GHz): 3.01002, 1.23394, 0.95334
Dipole moment mu (Debye): 3.8067
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1267.8118
Zero-point vibrational energy (Hartree): 0.172467
Internal energy at 0 K (Hartree): -403.198678
Internal energy at 298.15 K (Hartree): -403.189864
Enthalpy at 298.15 K (Hartree): -403.18892
Free energy at 298.15 K (Hartree): -403.232443
Heat capacity at 298.15 K (cal/mol K): 33.432
Atomization energy at 0 K (kcal/mol): -1957.722030979
Atomization energy at 298.15 K (kcal/mol): -1969.9666140961
Atomization enthalpy at 298.15 K (kcal/mol): -1981.228518119
Atomization free energy at 298.15 K (kcal/mol): -1822.6613863821