Molecule SMILES: CC#CCC(C)NC=O
Rotational constants A, B, C (GHz): 2.66796, 0.81275, 0.65357
Dipole moment mu (Debye): 3.8838
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1737.9429
Zero-point vibrational energy (Hartree): 0.16852
Internal energy at 0 K (Hartree): -403.160538
Internal energy at 298.15 K (Hartree): -403.149568
Enthalpy at 298.15 K (Hartree): -403.148624
Free energy at 298.15 K (Hartree): -403.198464
Heat capacity at 298.15 K (cal/mol K): 37.562
Atomization energy at 0 K (kcal/mol): -1933.788837719
Atomization energy at 298.15 K (kcal/mol): -1944.6805114321
Atomization enthalpy at 298.15 K (kcal/mol): -1955.942415455
Atomization free energy at 298.15 K (kcal/mol): -1801.3392580711