Molecule SMILES: O=CC1CC11C2CN1C2
Rotational constants A, B, C (GHz): 3.73758, 1.16622, 1.03671
Dipole moment mu (Debye): 3.3822
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1174.3492
Zero-point vibrational energy (Hartree): 0.147496
Internal energy at 0 K (Hartree): -401.856068
Internal energy at 298.15 K (Hartree): -401.848424
Enthalpy at 298.15 K (Hartree): -401.84748
Free energy at 298.15 K (Hartree): -401.88848
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1743.0737924031
Atomization energy at 298.15 K (kcal/mol): -1754.2754555621
Atomization enthalpy at 298.15 K (kcal/mol): -1764.351367575
Atomization free energy at 298.15 K (kcal/mol): -1620.535089901