Molecule SMILES: CN1C2CC=CC1C2O
Rotational constants A, B, C (GHz): 2.55488, 1.58027, 1.44131
Dipole moment mu (Debye): 1.5782
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1033.9868
Zero-point vibrational energy (Hartree): 0.171836
Internal energy at 0 K (Hartree): -403.112473
Internal energy at 298.15 K (Hartree): -403.104435
Enthalpy at 298.15 K (Hartree): -403.103491
Free energy at 298.15 K (Hartree): -403.144256
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1903.6276176341
Atomization energy at 298.15 K (kcal/mol): -1916.3591477351
Atomization enthalpy at 298.15 K (kcal/mol): -1927.621051758
Atomization free energy at 298.15 K (kcal/mol): -1767.323250199