Molecule SMILES: CC#CC1(C)NC1C=O
Rotational constants A, B, C (GHz): 1.98345, 1.11112, 0.80845
Dipole moment mu (Debye): 3.2928
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1473.9718
Zero-point vibrational energy (Hartree): 0.144221
Internal energy at 0 K (Hartree): -401.91136
Internal energy at 298.15 K (Hartree): -401.9011
Enthalpy at 298.15 K (Hartree): -401.900156
Free energy at 298.15 K (Hartree): -401.948466
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -1777.770020031
Atomization energy at 298.15 K (kcal/mol): -1787.330119646
Atomization enthalpy at 298.15 K (kcal/mol): -1797.406031659
Atomization free energy at 298.15 K (kcal/mol): -1658.1768447751