Molecule SMILES: CC1NC2(CC12O)C#C
Rotational constants A, B, C (GHz): 2.90873, 1.28753, 1.07442
Dipole moment mu (Debye): 1.3102
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1176.1316
Zero-point vibrational energy (Hartree): 0.145075
Internal energy at 0 K (Hartree): -401.866716
Internal energy at 298.15 K (Hartree): -401.857396
Enthalpy at 298.15 K (Hartree): -401.856452
Free energy at 298.15 K (Hartree): -401.900411
Heat capacity at 298.15 K (cal/mol K): 35.29
Atomization energy at 0 K (kcal/mol): -1749.755508235
Atomization energy at 298.15 K (kcal/mol): -1759.9054663101
Atomization enthalpy at 298.15 K (kcal/mol): -1769.981378323
Atomization free energy at 298.15 K (kcal/mol): -1628.0218997801