Molecule SMILES: O=C1NC2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.72284, 1.69435, 1.24555
Dipole moment mu (Debye): 3.8434
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1001.9446
Zero-point vibrational energy (Hartree): 0.125112
Internal energy at 0 K (Hartree): -400.723825
Internal energy at 298.15 K (Hartree): -400.716416
Enthalpy at 298.15 K (Hartree): -400.715472
Free energy at 298.15 K (Hartree): -400.755432
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1660.43273963
Atomization energy at 298.15 K (kcal/mol): -1670.004761916
Atomization enthalpy at 298.15 K (kcal/mol): -1678.894681919
Atomization free energy at 298.15 K (kcal/mol): -1550.759854155