Molecule SMILES: O=C1CCC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.71952, 0.93315, 0.83359
Dipole moment mu (Debye): 3.5932
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1364.2508
Zero-point vibrational energy (Hartree): 0.149011
Internal energy at 0 K (Hartree): -401.962323
Internal energy at 298.15 K (Hartree): -401.95419
Enthalpy at 298.15 K (Hartree): -401.953246
Free energy at 298.15 K (Hartree): -401.996038
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1809.7497611981
Atomization energy at 298.15 K (kcal/mol): -1820.6445724561
Atomization enthalpy at 298.15 K (kcal/mol): -1830.720484469
Atomization free energy at 298.15 K (kcal/mol): -1688.0287029231