Molecule SMILES: CN1CC(C1)(CC#C)O
Rotational constants A, B, C (GHz): 3.64332, 0.95121, 0.89849
Dipole moment mu (Debye): 1.7427
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1383.8652
Zero-point vibrational energy (Hartree): 0.168027
Internal energy at 0 K (Hartree): -403.085881
Internal energy at 298.15 K (Hartree): -403.076112
Enthalpy at 298.15 K (Hartree): -403.075168
Free energy at 298.15 K (Hartree): -403.120544
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -1886.940898306
Atomization energy at 298.15 K (kcal/mol): -1898.5862103281
Atomization enthalpy at 298.15 K (kcal/mol): -1909.848114351
Atomization free energy at 298.15 K (kcal/mol): -1752.443756791