Molecule SMILES: CC12COCC1(C)N2
Rotational constants A, B, C (GHz): 2.7156, 2.37248, 1.59456
Dipole moment mu (Debye): 3.0855
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 880.7949
Zero-point vibrational energy (Hartree): 0.165652
Internal energy at 0 K (Hartree): -365.051274
Internal energy at 298.15 K (Hartree): -365.043277
Enthalpy at 298.15 K (Hartree): -365.042332
Free energy at 298.15 K (Hartree): -365.083017
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1769.072745291
Atomization energy at 298.15 K (kcal/mol): -1780.940823008
Atomization enthalpy at 298.15 K (kcal/mol): -1791.609731026
Atomization free energy at 298.15 K (kcal/mol): -1641.870395901