Molecule SMILES: CC12NC1COC2(C)C
Rotational constants A, B, C (GHz): 2.04956, 1.85967, 1.44092
Dipole moment mu (Debye): 2.8165
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1065.3137
Zero-point vibrational energy (Hartree): 0.193512
Internal energy at 0 K (Hartree): -404.343501
Internal energy at 298.15 K (Hartree): -404.334341
Enthalpy at 298.15 K (Hartree): -404.333397
Free energy at 298.15 K (Hartree): -404.376371
Heat capacity at 298.15 K (cal/mol K): 36.24
Atomization energy at 0 K (kcal/mol): -2048.257146972
Atomization energy at 298.15 K (kcal/mol): -2062.061717463
Atomization enthalpy at 298.15 K (kcal/mol): -2074.509613496
Atomization free energy at 298.15 K (kcal/mol): -1899.263920048