Molecule SMILES: CC1N2CC2C1(C)C=O
Rotational constants A, B, C (GHz): 2.27698, 1.43987, 1.3697
Dipole moment mu (Debye): 3.3092
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1099.784
Zero-point vibrational energy (Hartree): 0.169174
Internal energy at 0 K (Hartree): -403.112918
Internal energy at 298.15 K (Hartree): -403.10377
Enthalpy at 298.15 K (Hartree): -403.102826
Free energy at 298.15 K (Hartree): -403.146615
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -1903.906859139
Atomization energy at 298.15 K (kcal/mol): -1915.9418542501
Atomization enthalpy at 298.15 K (kcal/mol): -1927.203758273
Atomization free energy at 298.15 K (kcal/mol): -1768.80354393