Molecule SMILES: CN1CC(=O)C1(C)C#C
Rotational constants A, B, C (GHz): 1.88174, 1.66978, 1.31878
Dipole moment mu (Debye): 2.4511
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1096.2937
Zero-point vibrational energy (Hartree): 0.143728
Internal energy at 0 K (Hartree): -401.905316
Internal energy at 298.15 K (Hartree): -401.895605
Enthalpy at 298.15 K (Hartree): -401.894661
Free energy at 298.15 K (Hartree): -401.939507
Heat capacity at 298.15 K (cal/mol K): 35.525
Atomization energy at 0 K (kcal/mol): -1773.9773556351
Atomization energy at 298.15 K (kcal/mol): -1783.881957691
Atomization enthalpy at 298.15 K (kcal/mol): -1793.957869704
Atomization free energy at 298.15 K (kcal/mol): -1652.554991644