Molecule SMILES: CN1CC(C1)(C#C)O
Rotational constants A, B, C (GHz): 3.89624, 1.42435, 1.24973
Dipole moment mu (Debye): 1.6853
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1021.6987
Zero-point vibrational energy (Hartree): 0.139529
Internal energy at 0 K (Hartree): -363.79243
Internal energy at 298.15 K (Hartree): -363.783849
Enthalpy at 298.15 K (Hartree): -363.782904
Free energy at 298.15 K (Hartree): -363.825103
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -1606.988425609
Atomization energy at 298.15 K (kcal/mol): -1616.712932582
Atomization enthalpy at 298.15 K (kcal/mol): -1626.19584859
Atomization free energy at 298.15 K (kcal/mol): -1493.740621361