Molecule SMILES: CC12CCC1(C)N=CO2
Rotational constants A, B, C (GHz): 2.01176, 1.95304, 1.65784
Dipole moment mu (Debye): 1.6844
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 988.5563
Zero-point vibrational energy (Hartree): 0.170851
Internal energy at 0 K (Hartree): -403.171177
Internal energy at 298.15 K (Hartree): -403.16272
Enthalpy at 298.15 K (Hartree): -403.161776
Free energy at 298.15 K (Hartree): -403.203908
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1940.4649059701
Atomization energy at 298.15 K (kcal/mol): -1952.9335098001
Atomization enthalpy at 298.15 K (kcal/mol): -1964.195413823
Atomization free energy at 298.15 K (kcal/mol): -1804.7554170671