Molecule SMILES: NC(=O)C#CC1CCO1
Rotational constants A, B, C (GHz): 4.88457, 0.66031, 0.61361
Dipole moment mu (Debye): 2.6935
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1770.1926
Zero-point vibrational energy (Hartree): 0.123118
Internal energy at 0 K (Hartree): -437.861985
Internal energy at 298.15 K (Hartree): -437.852345
Enthalpy at 298.15 K (Hartree): -437.851401
Free energy at 298.15 K (Hartree): -437.899361
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1610.453530307
Atomization energy at 298.15 K (kcal/mol): -1618.6249525051
Atomization enthalpy at 298.15 K (kcal/mol): -1627.514872508
Atomization free energy at 298.15 K (kcal/mol): -1504.144720581