Molecule SMILES: CCc1c(ccn1C)C
Rotational constants A, B, C (GHz): 1.87207, 1.75242, 0.98475
Dipole moment mu (Debye): 1.8294
Isotropic polarizability alpha (Bohr^3): 90.99
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1285.3937
Zero-point vibrational energy (Hartree): 0.193779
Internal energy at 0 K (Hartree): -367.261739
Internal energy at 298.15 K (Hartree): -367.251502
Enthalpy at 298.15 K (Hartree): -367.250558
Free energy at 298.15 K (Hartree): -367.297347
Heat capacity at 298.15 K (cal/mol K): 36.919
Atomization energy at 0 K (kcal/mol): -2133.626608877
Atomization energy at 298.15 K (kcal/mol): -2146.7559796841
Atomization enthalpy at 298.15 K (kcal/mol): -2159.203875717
Atomization free energy at 298.15 K (kcal/mol): -1986.6075252671