Molecule SMILES: CN(CC#N)C1CC1O
Rotational constants A, B, C (GHz): 3.22703, 0.95954, 0.92411
Dipole moment mu (Debye): 5.4969
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1339.0208
Zero-point vibrational energy (Hartree): 0.157842
Internal energy at 0 K (Hartree): -419.1713
Internal energy at 298.15 K (Hartree): -419.161588
Enthalpy at 298.15 K (Hartree): -419.160643
Free energy at 298.15 K (Hartree): -419.206255
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1791.937918233
Atomization energy at 298.15 K (kcal/mol): -1802.729818015
Atomization enthalpy at 298.15 K (kcal/mol): -1813.398098524
Atomization free energy at 298.15 K (kcal/mol): -1664.001383313