Molecule SMILES: CC1NC11COC1C#C
Rotational constants A, B, C (GHz): 2.37638, 1.35249, 1.0723
Dipole moment mu (Debye): 1.9259
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1192.7355
Zero-point vibrational energy (Hartree): 0.145713
Internal energy at 0 K (Hartree): -401.863101
Internal energy at 298.15 K (Hartree): -401.854111
Enthalpy at 298.15 K (Hartree): -401.853166
Free energy at 298.15 K (Hartree): -401.896985
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1747.4870632
Atomization energy at 298.15 K (kcal/mol): -1757.844099245
Atomization enthalpy at 298.15 K (kcal/mol): -1767.919383749
Atomization free energy at 298.15 K (kcal/mol): -1625.872053946