Molecule SMILES: CCC1C2N1C1CC21C
Rotational constants A, B, C (GHz): 4.35596, 0.97098, 0.90094
Dipole moment mu (Debye): 1.4309
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1418.2803
Zero-point vibrational energy (Hartree): 0.193248
Internal energy at 0 K (Hartree): -367.136641
Internal energy at 298.15 K (Hartree): -367.127529
Enthalpy at 298.15 K (Hartree): -367.126584
Free energy at 298.15 K (Hartree): -367.170243
Heat capacity at 298.15 K (cal/mol K): 35.328
Atomization energy at 0 K (kcal/mol): -2055.126487995
Atomization energy at 298.15 K (kcal/mol): -2068.961806427
Atomization enthalpy at 298.15 K (kcal/mol): -2081.409074951
Atomization free energy at 298.15 K (kcal/mol): -1906.8486213311