Molecule SMILES: CCc1coc(c1C)N
Rotational constants A, B, C (GHz): 2.85111, 1.20919, 0.91978
Dipole moment mu (Debye): 0.4905
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1323.5593
Zero-point vibrational energy (Hartree): 0.170297
Internal energy at 0 K (Hartree): -403.188902
Internal energy at 298.15 K (Hartree): -403.178951
Enthalpy at 298.15 K (Hartree): -403.178007
Free energy at 298.15 K (Hartree): -403.224184
Heat capacity at 298.15 K (cal/mol K): 35.874
Atomization energy at 0 K (kcal/mol): -1951.5875029951
Atomization energy at 298.15 K (kcal/mol): -1963.118608379
Atomization enthalpy at 298.15 K (kcal/mol): -1974.380512402
Atomization free energy at 298.15 K (kcal/mol): -1817.478789551