Molecule SMILES: C#CCC1(CC1)NC=O
Rotational constants A, B, C (GHz): 2.13742, 1.36553, 1.01991
Dipole moment mu (Debye): 3.0619
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1220.7621
Zero-point vibrational energy (Hartree): 0.14566
Internal energy at 0 K (Hartree): -401.926211
Internal energy at 298.15 K (Hartree): -401.916784
Enthalpy at 298.15 K (Hartree): -401.91584
Free energy at 298.15 K (Hartree): -401.961071
Heat capacity at 298.15 K (cal/mol K): 34.573
Atomization energy at 0 K (kcal/mol): -1787.08915619
Atomization energy at 298.15 K (kcal/mol): -1797.171970802
Atomization enthalpy at 298.15 K (kcal/mol): -1807.247882815
Atomization free energy at 298.15 K (kcal/mol): -1666.08659572