Molecule SMILES: CC1OC1C1NC1C#C
Rotational constants A, B, C (GHz): 3.48698, 0.97823, 0.82918
Dipole moment mu (Debye): 1.917
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1398.3829
Zero-point vibrational energy (Hartree): 0.145423
Internal energy at 0 K (Hartree): -401.862976
Internal energy at 298.15 K (Hartree): -401.853753
Enthalpy at 298.15 K (Hartree): -401.852809
Free energy at 298.15 K (Hartree): -401.897746
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1747.4086245751
Atomization energy at 298.15 K (kcal/mol): -1757.619451023
Atomization enthalpy at 298.15 K (kcal/mol): -1767.695363036
Atomization free energy at 298.15 K (kcal/mol): -1626.349588295