Molecule SMILES: CN1CC1(CCO)C#C
Rotational constants A, B, C (GHz): 1.88084, 1.29273, 0.89754
Dipole moment mu (Debye): 0.8969
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1363.6042
Zero-point vibrational energy (Hartree): 0.167684
Internal energy at 0 K (Hartree): -403.071114
Internal energy at 298.15 K (Hartree): -403.060773
Enthalpy at 298.15 K (Hartree): -403.059829
Free energy at 298.15 K (Hartree): -403.106421
Heat capacity at 298.15 K (cal/mol K): 37.784
Atomization energy at 0 K (kcal/mol): -1877.6744729031
Atomization energy at 298.15 K (kcal/mol): -1888.960849777
Atomization enthalpy at 298.15 K (kcal/mol): -1900.2227538
Atomization free energy at 298.15 K (kcal/mol): -1743.581447184