Molecule SMILES: CCCC1(CC1)NC=O
Rotational constants A, B, C (GHz): 2.04171, 1.14823, 0.87815
Dipole moment mu (Debye): 3.4436
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1447.1726
Zero-point vibrational energy (Hartree): 0.19299
Internal energy at 0 K (Hartree): -404.369482
Internal energy at 298.15 K (Hartree): -404.35925
Enthalpy at 298.15 K (Hartree): -404.358306
Free energy at 298.15 K (Hartree): -404.405395
Heat capacity at 298.15 K (cal/mol K): 37.255
Atomization energy at 0 K (kcal/mol): -2064.5604583011
Atomization energy at 298.15 K (kcal/mol): -2077.6923391441
Atomization enthalpy at 298.15 K (kcal/mol): -2090.140235177
Atomization free energy at 298.15 K (kcal/mol): -1917.4767412641