Molecule SMILES: C1CCC2NC2C=CC1
Rotational constants A, B, C (GHz): 2.1335, 1.81669, 1.23185
Dipole moment mu (Debye): 1.4066
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1112.4231
Zero-point vibrational energy (Hartree): 0.198081
Internal energy at 0 K (Hartree): -367.195771
Internal energy at 298.15 K (Hartree): -367.187832
Enthalpy at 298.15 K (Hartree): -367.186888
Free energy at 298.15 K (Hartree): -367.227727
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -2092.231095165
Atomization energy at 298.15 K (kcal/mol): -2106.8024816541
Atomization enthalpy at 298.15 K (kcal/mol): -2119.250377687
Atomization free energy at 298.15 K (kcal/mol): -1942.9203486871