Molecule SMILES: CC1NC11CCC=C1
Rotational constants A, B, C (GHz): 4.30606, 1.53106, 1.33469
Dipole moment mu (Debye): 1.3047
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 993.6677
Zero-point vibrational energy (Hartree): 0.166661
Internal energy at 0 K (Hartree): -327.921868
Internal energy at 298.15 K (Hartree): -327.914134
Enthalpy at 298.15 K (Hartree): -327.91319
Free energy at 298.15 K (Hartree): -327.953987
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1824.5451684
Atomization energy at 298.15 K (kcal/mol): -1836.578908493
Atomization enthalpy at 298.15 K (kcal/mol): -1847.24844402
Atomization free energy at 298.15 K (kcal/mol): -1697.834786066