Molecule SMILES: CC12CC1OC(=O)C2N
Rotational constants A, B, C (GHz): 2.55138, 1.63469, 1.21726
Dipole moment mu (Debye): 3.3466
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1057.0504
Zero-point vibrational energy (Hartree): 0.14818
Internal energy at 0 K (Hartree): -439.110151
Internal energy at 298.15 K (Hartree): -439.101759
Enthalpy at 298.15 K (Hartree): -439.100815
Free energy at 298.15 K (Hartree): -439.142855
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1765.837308887
Atomization energy at 298.15 K (kcal/mol): -1776.568967805
Atomization enthalpy at 298.15 K (kcal/mol): -1786.6448798181
Atomization free energy at 298.15 K (kcal/mol): -1643.225815341