Molecule SMILES: CCn1cnc(n1)O
Rotational constants A, B, C (GHz): 5.14241, 1.41143, 1.18819
Dipole moment mu (Debye): 3.0094
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 999.4277
Zero-point vibrational energy (Hartree): 0.120759
Internal energy at 0 K (Hartree): -396.014922
Internal energy at 298.15 K (Hartree): -396.007548
Enthalpy at 298.15 K (Hartree): -396.006604
Free energy at 298.15 K (Hartree): -396.047042
Heat capacity at 298.15 K (cal/mol K): 26.691
Atomization energy at 0 K (kcal/mol): -1449.395815349
Atomization energy at 298.15 K (kcal/mol): -1458.099365179
Atomization enthalpy at 298.15 K (kcal/mol): -1466.396916686
Atomization free energy at 298.15 K (kcal/mol): -1348.555746558