Molecule SMILES: CCC1(CN1)C1NC1C
Rotational constants A, B, C (GHz): 2.43651, 1.1498, 1.06702
Dipole moment mu (Debye): 0.4775
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1322.6216
Zero-point vibrational energy (Hartree): 0.205515
Internal energy at 0 K (Hartree): -384.420974
Internal energy at 298.15 K (Hartree): -384.410986
Enthalpy at 298.15 K (Hartree): -384.410042
Free energy at 298.15 K (Hartree): -384.45665
Heat capacity at 298.15 K (cal/mol K): 37.468
Atomization energy at 0 K (kcal/mol): -2084.601213234
Atomization energy at 298.15 K (kcal/mol): -2098.774759017
Atomization enthalpy at 298.15 K (kcal/mol): -2111.815651055
Atomization free energy at 298.15 K (kcal/mol): -1930.6312124311