Molecule SMILES: O=CC1=CNC2CCC12
Rotational constants A, B, C (GHz): 2.93316, 1.45538, 1.07608
Dipole moment mu (Debye): 5.373
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1116.4633
Zero-point vibrational energy (Hartree): 0.149445
Internal energy at 0 K (Hartree): -401.964316
Internal energy at 298.15 K (Hartree): -401.956533
Enthalpy at 298.15 K (Hartree): -401.955588
Free energy at 298.15 K (Hartree): -401.996991
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1811.000386635
Atomization energy at 298.15 K (kcal/mol): -1822.114826043
Atomization enthalpy at 298.15 K (kcal/mol): -1832.190110547
Atomization free energy at 298.15 K (kcal/mol): -1688.626719