Molecule SMILES: CCC#CC(C)NC=O
Rotational constants A, B, C (GHz): 3.43805, 0.63154, 0.57179
Dipole moment mu (Debye): 3.9983
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1992.8873
Zero-point vibrational energy (Hartree): 0.168659
Internal energy at 0 K (Hartree): -403.157477
Internal energy at 298.15 K (Hartree): -403.146437
Enthalpy at 298.15 K (Hartree): -403.145493
Free energy at 298.15 K (Hartree): -403.197045
Heat capacity at 298.15 K (cal/mol K): 37.545
Atomization energy at 0 K (kcal/mol): -1931.86803267
Atomization energy at 298.15 K (kcal/mol): -1942.7157807531
Atomization enthalpy at 298.15 K (kcal/mol): -1953.977684776
Atomization free energy at 298.15 K (kcal/mol): -1800.4488228001