Molecule SMILES: CCC12CN3CC(O1)C23
Rotational constants A, B, C (GHz): 3.70088, 1.37322, 1.2487
Dipole moment mu (Debye): 0.7953
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1087.9796
Zero-point vibrational energy (Hartree): 0.17165
Internal energy at 0 K (Hartree): -403.08228
Internal energy at 298.15 K (Hartree): -403.074519
Enthalpy at 298.15 K (Hartree): -403.073575
Free energy at 298.15 K (Hartree): -403.114492
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1884.6812383971
Atomization energy at 298.15 K (kcal/mol): -1897.5865884911
Atomization enthalpy at 298.15 K (kcal/mol): -1908.848492514
Atomization free energy at 298.15 K (kcal/mol): -1748.646072323