Molecule SMILES: Cc1cnnn1CCO
Rotational constants A, B, C (GHz): 3.04933, 1.07313, 0.85094
Dipole moment mu (Debye): 3.4896
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1344.8318
Zero-point vibrational energy (Hartree): 0.148062
Internal energy at 0 K (Hartree): -435.265364
Internal energy at 298.15 K (Hartree): -435.256226
Enthalpy at 298.15 K (Hartree): -435.255282
Free energy at 298.15 K (Hartree): -435.300216
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1702.359753465
Atomization energy at 298.15 K (kcal/mol): -1712.62266316
Atomization enthalpy at 298.15 K (kcal/mol): -1722.698575173
Atomization free energy at 298.15 K (kcal/mol): -1580.735959085