Molecule SMILES: CCn1cc(nn1)CO
Rotational constants A, B, C (GHz): 4.04038, 0.90276, 0.80084
Dipole moment mu (Debye): 3.8521
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1460.0017
Zero-point vibrational energy (Hartree): 0.148167
Internal energy at 0 K (Hartree): -435.265625
Internal energy at 298.15 K (Hartree): -435.256496
Enthalpy at 298.15 K (Hartree): -435.255551
Free energy at 298.15 K (Hartree): -435.30137
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1702.523533314
Atomization energy at 298.15 K (kcal/mol): -1712.7920905901
Atomization enthalpy at 298.15 K (kcal/mol): -1722.867375094
Atomization free energy at 298.15 K (kcal/mol): -1581.4601044711