Molecule SMILES: Cc1c(nco1)N2CC2
Rotational constants A, B, C (GHz): 3.0731, 1.38129, 1.03576
Dipole moment mu (Debye): 0.4488
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1154.8888
Zero-point vibrational energy (Hartree): 0.136776
Internal energy at 0 K (Hartree): -418.014112
Internal energy at 298.15 K (Hartree): -418.006078
Enthalpy at 298.15 K (Hartree): -418.005134
Free energy at 298.15 K (Hartree): -418.047305
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1693.6436534551
Atomization energy at 298.15 K (kcal/mol): -1703.711407851
Atomization enthalpy at 298.15 K (kcal/mol): -1713.194323859
Atomization free energy at 298.15 K (kcal/mol): -1577.972409449