Molecule SMILES: Cc1cnn(c1C=O)C
Rotational constants A, B, C (GHz): 2.32911, 1.70016, 0.99493
Dipole moment mu (Debye): 1.7657
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1158.7841
Zero-point vibrational energy (Hartree): 0.135958
Internal energy at 0 K (Hartree): -418.051288
Internal energy at 298.15 K (Hartree): -418.042274
Enthalpy at 298.15 K (Hartree): -418.04133
Free energy at 298.15 K (Hartree): -418.085816
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1716.971928039
Atomization energy at 298.15 K (kcal/mol): -1726.4247236151
Atomization enthalpy at 298.15 K (kcal/mol): -1735.907639623
Atomization free energy at 298.15 K (kcal/mol): -1602.138408548