Molecule SMILES: CC1CC1(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.09958, 1.56894, 1.04807
Dipole moment mu (Debye): 2.7525
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1181.8938
Zero-point vibrational energy (Hartree): 0.145353
Internal energy at 0 K (Hartree): -401.950054
Internal energy at 298.15 K (Hartree): -401.940249
Enthalpy at 298.15 K (Hartree): -401.939305
Free energy at 298.15 K (Hartree): -401.98443
Heat capacity at 298.15 K (cal/mol K): 36.43
Atomization energy at 0 K (kcal/mol): -1802.0508532771
Atomization energy at 298.15 K (kcal/mol): -1811.8964694871
Atomization enthalpy at 298.15 K (kcal/mol): -1821.9723815
Atomization free energy at 298.15 K (kcal/mol): -1680.7445784511