Molecule SMILES: CC1(C)CC2COC2=N1
Rotational constants A, B, C (GHz): 3.48082, 1.24817, 1.18898
Dipole moment mu (Debye): 3.4301
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1146.2376
Zero-point vibrational energy (Hartree): 0.17114
Internal energy at 0 K (Hartree): -403.136734
Internal energy at 298.15 K (Hartree): -403.128442
Enthalpy at 298.15 K (Hartree): -403.127498
Free energy at 298.15 K (Hartree): -403.169061
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1918.8516134831
Atomization energy at 298.15 K (kcal/mol): -1931.4237562981
Atomization enthalpy at 298.15 K (kcal/mol): -1942.685660321
Atomization free energy at 298.15 K (kcal/mol): -1782.8886109441