Molecule SMILES: CC(=O)N1CC1CC#C
Rotational constants A, B, C (GHz): 3.9285, 0.88352, 0.78752
Dipole moment mu (Debye): 2.9937
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1460.5087
Zero-point vibrational energy (Hartree): 0.144514
Internal energy at 0 K (Hartree): -401.918299
Internal energy at 298.15 K (Hartree): -401.908459
Enthalpy at 298.15 K (Hartree): -401.907515
Free energy at 298.15 K (Hartree): -401.953996
Heat capacity at 298.15 K (cal/mol K): 34.804
Atomization energy at 0 K (kcal/mol): -1782.124304982
Atomization energy at 298.15 K (kcal/mol): -1791.947958377
Atomization enthalpy at 298.15 K (kcal/mol): -1802.02387039
Atomization free energy at 298.15 K (kcal/mol): -1661.6469695451