Molecule SMILES: NC12CCC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.08103, 1.67224, 1.29921
Dipole moment mu (Debye): 5.9336
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1050.2932
Zero-point vibrational energy (Hartree): 0.136563
Internal energy at 0 K (Hartree): -417.986169
Internal energy at 298.15 K (Hartree): -417.977706
Enthalpy at 298.15 K (Hartree): -417.976762
Free energy at 298.15 K (Hartree): -418.018913
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1676.1091694681
Atomization energy at 298.15 K (kcal/mol): -1685.9077225031
Atomization enthalpy at 298.15 K (kcal/mol): -1695.390638511
Atomization free energy at 298.15 K (kcal/mol): -1560.156173921