Molecule SMILES: O=CCC12NC1C1CC21
Rotational constants A, B, C (GHz): 3.73711, 1.07902, 0.99867
Dipole moment mu (Debye): 1.0762
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1222.4484
Zero-point vibrational energy (Hartree): 0.14647
Internal energy at 0 K (Hartree): -401.865611
Internal energy at 298.15 K (Hartree): -401.857479
Enthalpy at 298.15 K (Hartree): -401.856534
Free energy at 298.15 K (Hartree): -401.899395
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1749.06211079
Atomization energy at 298.15 K (kcal/mol): -1759.957549557
Atomization enthalpy at 298.15 K (kcal/mol): -1770.032834061
Atomization free energy at 298.15 K (kcal/mol): -1627.3843506361