Molecule SMILES: CC12NC1C1CC21CO
Rotational constants A, B, C (GHz): 2.85258, 1.42765, 1.10705
Dipole moment mu (Debye): 2.7755
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1145.9971
Zero-point vibrational energy (Hartree): 0.169871
Internal energy at 0 K (Hartree): -403.058248
Internal energy at 298.15 K (Hartree): -403.049341
Enthalpy at 298.15 K (Hartree): -403.048397
Free energy at 298.15 K (Hartree): -403.091586
Heat capacity at 298.15 K (cal/mol K): 34.363
Atomization energy at 0 K (kcal/mol): -1869.600942109
Atomization energy at 298.15 K (kcal/mol): -1881.7871668891
Atomization enthalpy at 298.15 K (kcal/mol): -1893.049070912
Atomization free energy at 298.15 K (kcal/mol): -1734.272351169