Molecule SMILES: CN1CC1C#CCCO
Rotational constants A, B, C (GHz): 4.53873, 0.57222, 0.53719
Dipole moment mu (Debye): 1.0189
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 2061.0918
Zero-point vibrational energy (Hartree): 0.168895
Internal energy at 0 K (Hartree): -403.082246
Internal energy at 298.15 K (Hartree): -403.071751
Enthalpy at 298.15 K (Hartree): -403.070807
Free energy at 298.15 K (Hartree): -403.119892
Heat capacity at 298.15 K (cal/mol K): 36.529
Atomization energy at 0 K (kcal/mol): -1884.659903091
Atomization energy at 298.15 K (kcal/mol): -1895.8496435791
Atomization enthalpy at 298.15 K (kcal/mol): -1907.111547602
Atomization free energy at 298.15 K (kcal/mol): -1752.034620923