Molecule SMILES: CC1N2C3C(O)C2C13C
Rotational constants A, B, C (GHz): 3.06628, 1.44632, 1.18914
Dipole moment mu (Debye): 1.4161
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1110.1447
Zero-point vibrational energy (Hartree): 0.169653
Internal energy at 0 K (Hartree): -403.055152
Internal energy at 298.15 K (Hartree): -403.046476
Enthalpy at 298.15 K (Hartree): -403.045532
Free energy at 298.15 K (Hartree): -403.087781
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1867.658174245
Atomization energy at 298.15 K (kcal/mol): -1879.989353604
Atomization enthalpy at 298.15 K (kcal/mol): -1891.251257627
Atomization free energy at 298.15 K (kcal/mol): -1731.884679424