Molecule SMILES: O=CN1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.65816, 1.44753, 1.09957
Dipole moment mu (Debye): 3.7977
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1101.4288
Zero-point vibrational energy (Hartree): 0.123224
Internal energy at 0 K (Hartree): -400.662472
Internal energy at 298.15 K (Hartree): -400.654577
Enthalpy at 298.15 K (Hartree): -400.653632
Free energy at 298.15 K (Hartree): -400.695016
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1621.933179953
Atomization energy at 298.15 K (kcal/mol): -1631.200232865
Atomization enthalpy at 298.15 K (kcal/mol): -1640.089525359
Atomization free energy at 298.15 K (kcal/mol): -1512.848270411