Molecule SMILES: CC1NC1C1OC1C#C
Rotational constants A, B, C (GHz): 3.49732, 0.97319, 0.83735
Dipole moment mu (Debye): 1.6685
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1394.658
Zero-point vibrational energy (Hartree): 0.145576
Internal energy at 0 K (Hartree): -401.862666
Internal energy at 298.15 K (Hartree): -401.853491
Enthalpy at 298.15 K (Hartree): -401.852546
Free energy at 298.15 K (Hartree): -401.897257
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1747.214096785
Atomization energy at 298.15 K (kcal/mol): -1757.4550436651
Atomization enthalpy at 298.15 K (kcal/mol): -1767.530328169
Atomization free energy at 298.15 K (kcal/mol): -1626.042736394