Molecule SMILES: Cc1cnn(c1)C=O
Rotational constants A, B, C (GHz): 7.16008, 1.29993, 1.10773
Dipole moment mu (Debye): 4.7429
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1020.8541
Zero-point vibrational energy (Hartree): 0.107923
Internal energy at 0 K (Hartree): -378.762181
Internal energy at 298.15 K (Hartree): -378.754961
Enthalpy at 298.15 K (Hartree): -378.754016
Free energy at 298.15 K (Hartree): -378.794023
Heat capacity at 298.15 K (cal/mol K): 25.525
Atomization energy at 0 K (kcal/mol): -1439.745354438
Atomization energy at 298.15 K (kcal/mol): -1447.657615419
Atomization enthalpy at 298.15 K (kcal/mol): -1455.361543412
Atomization free energy at 298.15 K (kcal/mol): -1345.72442595