Molecule SMILES: CC12CC1C(=N)OCO2
Rotational constants A, B, C (GHz): 2.85247, 1.56103, 1.19684
Dipole moment mu (Debye): 2.3743
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1064.0556
Zero-point vibrational energy (Hartree): 0.148385
Internal energy at 0 K (Hartree): -439.088043
Internal energy at 298.15 K (Hartree): -439.080081
Enthalpy at 298.15 K (Hartree): -439.079136
Free energy at 298.15 K (Hartree): -439.120467
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1751.9643399151
Atomization energy at 298.15 K (kcal/mol): -1762.9658277031
Atomization enthalpy at 298.15 K (kcal/mol): -1773.0411122071
Atomization free energy at 298.15 K (kcal/mol): -1629.1771438491