Molecule SMILES: C1CC11C2C3CC1N23
Rotational constants A, B, C (GHz): 4.68813, 1.9749, 1.81473
Dipole moment mu (Debye): 1.6841
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 787.658
Zero-point vibrational energy (Hartree): 0.144117
Internal energy at 0 K (Hartree): -326.646678
Internal energy at 298.15 K (Hartree): -326.640562
Enthalpy at 298.15 K (Hartree): -326.639617
Free energy at 298.15 K (Hartree): -326.676564
Heat capacity at 298.15 K (cal/mol K): 25.213
Atomization energy at 0 K (kcal/mol): -1652.2035866041
Atomization energy at 298.15 K (kcal/mol): -1663.4755307711
Atomization enthalpy at 298.15 K (kcal/mol): -1672.958446779
Atomization free energy at 298.15 K (kcal/mol): -1537.462938445