Molecule SMILES: N=COCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.6301, 1.12983, 0.89353
Dipole moment mu (Debye): 3.3761
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1329.7897
Zero-point vibrational energy (Hartree): 0.145583
Internal energy at 0 K (Hartree): -401.894509
Internal energy at 298.15 K (Hartree): -401.885058
Enthalpy at 298.15 K (Hartree): -401.884114
Free energy at 298.15 K (Hartree): -401.929569
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1767.1958658721
Atomization energy at 298.15 K (kcal/mol): -1777.263620268
Atomization enthalpy at 298.15 K (kcal/mol): -1787.339532281
Atomization free energy at 298.15 K (kcal/mol): -1646.318807202