Molecule SMILES: C1CC23NC2COCC13
Rotational constants A, B, C (GHz): 2.43548, 1.91544, 1.32872
Dipole moment mu (Debye): 1.112
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1013.0106
Zero-point vibrational energy (Hartree): 0.174207
Internal energy at 0 K (Hartree): -403.11352
Internal energy at 298.15 K (Hartree): -403.106309
Enthalpy at 298.15 K (Hartree): -403.105365
Free energy at 298.15 K (Hartree): -403.144873
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1904.284619557
Atomization energy at 298.15 K (kcal/mol): -1917.5350996011
Atomization enthalpy at 298.15 K (kcal/mol): -1928.797003624
Atomization free energy at 298.15 K (kcal/mol): -1767.7104232521