Molecule SMILES: CC1CC=CC(=O)CN1
Rotational constants A, B, C (GHz): 2.98759, 1.21939, 0.90885
Dipole moment mu (Debye): 3.6627
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1294.8507
Zero-point vibrational energy (Hartree): 0.17199
Internal energy at 0 K (Hartree): -403.169981
Internal energy at 298.15 K (Hartree): -403.161214
Enthalpy at 298.15 K (Hartree): -403.16027
Free energy at 298.15 K (Hartree): -403.203859
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1939.7144052061
Atomization energy at 298.15 K (kcal/mol): -1951.9884812461
Atomization enthalpy at 298.15 K (kcal/mol): -1963.250385269
Atomization free energy at 298.15 K (kcal/mol): -1804.7246691261