Molecule SMILES: C1C2C3CC1N23
Rotational constants A, B, C (GHz): 6.30002, 5.36887, 4.24885
Dipole moment mu (Debye): 1.6922
Isotropic polarizability alpha (Bohr^3): 52.04
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 402.5187
Zero-point vibrational energy (Hartree): 0.110858
Internal energy at 0 K (Hartree): -249.292101
Internal energy at 298.15 K (Hartree): -249.287806
Enthalpy at 298.15 K (Hartree): -249.286862
Free energy at 298.15 K (Hartree): -249.319353
Heat capacity at 298.15 K (cal/mol K): 17.15
Atomization energy at 0 K (kcal/mol): -1237.742049721
Atomization energy at 298.15 K (kcal/mol): -1246.601221783
Atomization enthalpy at 298.15 K (kcal/mol): -1253.714036298
Atomization free energy at 298.15 K (kcal/mol): -1152.973741438