Molecule SMILES: N=C1CCC(CO1)C#C
Rotational constants A, B, C (GHz): 4.41966, 1.00664, 0.86076
Dipole moment mu (Debye): 2.5242
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1313.9518
Zero-point vibrational energy (Hartree): 0.148474
Internal energy at 0 K (Hartree): -401.936124
Internal energy at 298.15 K (Hartree): -401.927724
Enthalpy at 298.15 K (Hartree): -401.92678
Free energy at 298.15 K (Hartree): -401.969291
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1793.309652907
Atomization energy at 298.15 K (kcal/mol): -1804.0369192621
Atomization enthalpy at 298.15 K (kcal/mol): -1814.112831275
Atomization free energy at 298.15 K (kcal/mol): -1671.2447197