Molecule SMILES: CCC1C(C)C1NC=O
Rotational constants A, B, C (GHz): 2.54668, 1.07712, 0.88617
Dipole moment mu (Debye): 3.6064
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1415.0516
Zero-point vibrational energy (Hartree): 0.193262
Internal energy at 0 K (Hartree): -404.367122
Internal energy at 298.15 K (Hartree): -404.356725
Enthalpy at 298.15 K (Hartree): -404.35578
Free energy at 298.15 K (Hartree): -404.402973
Heat capacity at 298.15 K (cal/mol K): 37.384
Atomization energy at 0 K (kcal/mol): -2063.0795370611
Atomization energy at 298.15 K (kcal/mol): -2076.1078789191
Atomization enthalpy at 298.15 K (kcal/mol): -2088.555147443
Atomization free energy at 298.15 K (kcal/mol): -1915.9569144661