Molecule SMILES: CC1=NC2(CC2)CCO1
Rotational constants A, B, C (GHz): 2.88215, 1.40107, 1.05957
Dipole moment mu (Debye): 1.6052
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1190.9661
Zero-point vibrational energy (Hartree): 0.17181
Internal energy at 0 K (Hartree): -403.166347
Internal energy at 298.15 K (Hartree): -403.157956
Enthalpy at 298.15 K (Hartree): -403.157011
Free energy at 298.15 K (Hartree): -403.199191
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1937.4340375
Atomization energy at 298.15 K (kcal/mol): -1949.9440569241
Atomization enthalpy at 298.15 K (kcal/mol): -1961.205333438
Atomization free energy at 298.15 K (kcal/mol): -1801.795457114