Molecule SMILES: Cc1cc[nH]c1N2CC2
Rotational constants A, B, C (GHz): 2.85412, 1.39151, 1.01596
Dipole moment mu (Debye): 2.6912
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1203.2751
Zero-point vibrational energy (Hartree): 0.160024
Internal energy at 0 K (Hartree): -382.073568
Internal energy at 298.15 K (Hartree): -382.064889
Enthalpy at 298.15 K (Hartree): -382.063945
Free energy at 298.15 K (Hartree): -382.107386
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1867.2860614081
Atomization energy at 298.15 K (kcal/mol): -1878.726805496
Atomization enthalpy at 298.15 K (kcal/mol): -1889.395713514
Atomization free energy at 298.15 K (kcal/mol): -1738.8920724271