Molecule SMILES: OC12CC1C1C3CN1C23
Rotational constants A, B, C (GHz): 3.6549, 1.63563, 1.43371
Dipole moment mu (Debye): 1.2672
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 940.8445
Zero-point vibrational energy (Hartree): 0.149795
Internal energy at 0 K (Hartree): -401.853559
Internal energy at 298.15 K (Hartree): -401.847004
Enthalpy at 298.15 K (Hartree): -401.84606
Free energy at 298.15 K (Hartree): -401.883989
Heat capacity at 298.15 K (cal/mol K): 28.159
Atomization energy at 0 K (kcal/mol): -1741.4993723221
Atomization energy at 298.15 K (kcal/mol): -1753.3843927821
Atomization enthalpy at 298.15 K (kcal/mol): -1763.460304795
Atomization free energy at 298.15 K (kcal/mol): -1617.716946982