Molecule SMILES: C1CC12CCOC(=O)N2
Rotational constants A, B, C (GHz): 2.98343, 1.40752, 1.07382
Dipole moment mu (Debye): 5.255
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1127.5717
Zero-point vibrational energy (Hartree): 0.149341
Internal energy at 0 K (Hartree): -439.122634
Internal energy at 298.15 K (Hartree): -439.114727
Enthalpy at 298.15 K (Hartree): -439.113783
Free energy at 298.15 K (Hartree): -439.15537
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1773.670503734
Atomization energy at 298.15 K (kcal/mol): -1784.706504517
Atomization enthalpy at 298.15 K (kcal/mol): -1794.78241653
Atomization free energy at 298.15 K (kcal/mol): -1651.079090476