Molecule SMILES: CC1(CCCC1)NC=O
Rotational constants A, B, C (GHz): 2.5473, 1.29133, 1.15481
Dipole moment mu (Debye): 3.5517
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1203.1309
Zero-point vibrational energy (Hartree): 0.19518
Internal energy at 0 K (Hartree): -404.398929
Internal energy at 298.15 K (Hartree): -404.389528
Enthalpy at 298.15 K (Hartree): -404.388584
Free energy at 298.15 K (Hartree): -404.433215
Heat capacity at 298.15 K (cal/mol K): 35.465
Atomization energy at 0 K (kcal/mol): -2083.0387158241
Atomization energy at 298.15 K (kcal/mol): -2096.6920566461
Atomization enthalpy at 298.15 K (kcal/mol): -2109.139952679
Atomization free energy at 298.15 K (kcal/mol): -1934.9340416441