Molecule SMILES: CCC1(CO)NC1C#C
Rotational constants A, B, C (GHz): 2.2026, 1.29546, 0.9583
Dipole moment mu (Debye): 3.0845
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1296.9857
Zero-point vibrational energy (Hartree): 0.168534
Internal energy at 0 K (Hartree): -403.084964
Internal energy at 298.15 K (Hartree): -403.074684
Enthalpy at 298.15 K (Hartree): -403.07374
Free energy at 298.15 K (Hartree): -403.120105
Heat capacity at 298.15 K (cal/mol K): 37.669
Atomization energy at 0 K (kcal/mol): -1886.3654725531
Atomization energy at 298.15 K (kcal/mol): -1897.690127476
Atomization enthalpy at 298.15 K (kcal/mol): -1908.952031499
Atomization free energy at 298.15 K (kcal/mol): -1752.1682803401