Molecule SMILES: Cc1c(onn1)N2CC2
Rotational constants A, B, C (GHz): 2.9447, 1.48891, 1.03845
Dipole moment mu (Debye): 4.7923
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1117.4465
Zero-point vibrational energy (Hartree): 0.123481
Internal energy at 0 K (Hartree): -434.019581
Internal energy at 298.15 K (Hartree): -434.01125
Enthalpy at 298.15 K (Hartree): -434.010306
Free energy at 298.15 K (Hartree): -434.053758
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1548.471328832
Atomization energy at 298.15 K (kcal/mol): -1557.463532802
Atomization enthalpy at 298.15 K (kcal/mol): -1566.353452805
Atomization free energy at 298.15 K (kcal/mol): -1439.7949276491