Molecule SMILES: CC1(O)CC2NC12C#N
Rotational constants A, B, C (GHz): 2.30792, 1.61187, 1.28707
Dipole moment mu (Debye): 2.7207
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1042.8485
Zero-point vibrational energy (Hartree): 0.135179
Internal energy at 0 K (Hartree): -417.978942
Internal energy at 298.15 K (Hartree): -417.970409
Enthalpy at 298.15 K (Hartree): -417.969464
Free energy at 298.15 K (Hartree): -418.011704
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1671.5741619251
Atomization energy at 298.15 K (kcal/mol): -1681.32878933
Atomization enthalpy at 298.15 K (kcal/mol): -1690.811077829
Atomization free energy at 298.15 K (kcal/mol): -1555.6324615401