Molecule SMILES: CCc1c(noc1C)C
Rotational constants A, B, C (GHz): 1.87312, 1.70953, 0.96717
Dipole moment mu (Debye): 3.2412
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1273.1775
Zero-point vibrational energy (Hartree): 0.169472
Internal energy at 0 K (Hartree): -403.173173
Internal energy at 298.15 K (Hartree): -403.163326
Enthalpy at 298.15 K (Hartree): -403.162382
Free energy at 298.15 K (Hartree): -403.2083
Heat capacity at 298.15 K (cal/mol K): 35.13
Atomization energy at 0 K (kcal/mol): -1941.7174139341
Atomization energy at 298.15 K (kcal/mol): -1953.313780254
Atomization enthalpy at 298.15 K (kcal/mol): -1964.575684277
Atomization free energy at 298.15 K (kcal/mol): -1807.5114365951