Molecule SMILES: Cc1cnn2c1CC2
Rotational constants A, B, C (GHz): 3.96365, 2.038, 1.38114
Dipole moment mu (Debye): 2.9404
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 888.6376
Zero-point vibrational energy (Hartree): 0.132669
Internal energy at 0 K (Hartree): -342.774983
Internal energy at 298.15 K (Hartree): -342.767801
Enthalpy at 298.15 K (Hartree): -342.766857
Free energy at 298.15 K (Hartree): -342.807599
Heat capacity at 298.15 K (cal/mol K): 25.738
Atomization energy at 0 K (kcal/mol): -1584.1119575051
Atomization energy at 298.15 K (kcal/mol): -1593.8257968251
Atomization enthalpy at 298.15 K (kcal/mol): -1602.716344337
Atomization free energy at 298.15 K (kcal/mol): -1477.461782883