Molecule SMILES: CC1(CC#C)CNC1=O
Rotational constants A, B, C (GHz): 2.60602, 1.28294, 1.10959
Dipole moment mu (Debye): 3.7313
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1168.3744
Zero-point vibrational energy (Hartree): 0.145575
Internal energy at 0 K (Hartree): -401.939608
Internal energy at 298.15 K (Hartree): -401.9301
Enthalpy at 298.15 K (Hartree): -401.929156
Free energy at 298.15 K (Hartree): -401.974026
Heat capacity at 298.15 K (cal/mol K): 34.763
Atomization energy at 0 K (kcal/mol): -1795.4958942631
Atomization energy at 298.15 K (kcal/mol): -1805.5278806461
Atomization enthalpy at 298.15 K (kcal/mol): -1815.603792659
Atomization free energy at 298.15 K (kcal/mol): -1674.2159748151