Molecule SMILES: CN1CC(O)C1CC#C
Rotational constants A, B, C (GHz): 2.50527, 1.22007, 0.88586
Dipole moment mu (Debye): 1.2298
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1327.7596
Zero-point vibrational energy (Hartree): 0.168789
Internal energy at 0 K (Hartree): -403.085358
Internal energy at 298.15 K (Hartree): -403.075612
Enthalpy at 298.15 K (Hartree): -403.074668
Free energy at 298.15 K (Hartree): -403.120114
Heat capacity at 298.15 K (cal/mol K): 36.217
Atomization energy at 0 K (kcal/mol): -1886.612711099
Atomization energy at 298.15 K (kcal/mol): -1898.272455828
Atomization enthalpy at 298.15 K (kcal/mol): -1909.534359851
Atomization free energy at 298.15 K (kcal/mol): -1752.173927921