Molecule SMILES: OC1CC=C(C1)C1CN1
Rotational constants A, B, C (GHz): 3.49412, 1.02838, 0.91178
Dipole moment mu (Debye): 2.2323
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1336.128
Zero-point vibrational energy (Hartree): 0.172215
Internal energy at 0 K (Hartree): -403.130255
Internal energy at 298.15 K (Hartree): -403.121704
Enthalpy at 298.15 K (Hartree): -403.12076
Free energy at 298.15 K (Hartree): -403.163892
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1914.785982672
Atomization energy at 298.15 K (kcal/mol): -1927.1956006561
Atomization enthalpy at 298.15 K (kcal/mol): -1938.457504679
Atomization free energy at 298.15 K (kcal/mol): -1779.645016923