Molecule SMILES: CC1=NC2(C)CCC2O1
Rotational constants A, B, C (GHz): 2.75154, 1.50541, 1.23782
Dipole moment mu (Debye): 1.0517
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1114.2396
Zero-point vibrational energy (Hartree): 0.170909
Internal energy at 0 K (Hartree): -403.176836
Internal energy at 298.15 K (Hartree): -403.168226
Enthalpy at 298.15 K (Hartree): -403.167282
Free energy at 298.15 K (Hartree): -403.210019
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -1944.015979401
Atomization energy at 298.15 K (kcal/mol): -1956.3885743541
Atomization enthalpy at 298.15 K (kcal/mol): -1967.650478377
Atomization free energy at 298.15 K (kcal/mol): -1808.590124566