Molecule SMILES: Cc1[nH]cc(n1)N2CC2
Rotational constants A, B, C (GHz): 4.0157, 1.11358, 0.94058
Dipole moment mu (Debye): 3.0389
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1272.6324
Zero-point vibrational energy (Hartree): 0.148947
Internal energy at 0 K (Hartree): -398.144602
Internal energy at 298.15 K (Hartree): -398.136173
Enthalpy at 298.15 K (Hartree): -398.135228
Free energy at 298.15 K (Hartree): -398.178574
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1763.25636437
Atomization energy at 298.15 K (kcal/mol): -1773.964805455
Atomization enthalpy at 298.15 K (kcal/mol): -1784.040089959
Atomization free energy at 298.15 K (kcal/mol): -1641.3363857421