Molecule SMILES: c1cnn2c1CCC2
Rotational constants A, B, C (GHz): 4.7126, 2.10771, 1.50709
Dipole moment mu (Debye): 2.9722
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 818.9618
Zero-point vibrational energy (Hartree): 0.135427
Internal energy at 0 K (Hartree): -342.821092
Internal energy at 298.15 K (Hartree): -342.815027
Enthalpy at 298.15 K (Hartree): -342.814083
Free energy at 298.15 K (Hartree): -342.851268
Heat capacity at 298.15 K (cal/mol K): 23.614
Atomization energy at 0 K (kcal/mol): -1613.045769986
Atomization energy at 298.15 K (kcal/mol): -1623.460536859
Atomization enthalpy at 298.15 K (kcal/mol): -1632.351084371
Atomization free energy at 298.15 K (kcal/mol): -1504.864473404